6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride

C79H94Cl7F4N15O8 — CID 160712946

IUPAC6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride
SMILESC1COCCN1.CCOC(=O)CC(=O)OCC.Cl.Cl.Clc1cc(Cl)nc(C2=CC=CC2)n1.Clc1cc(Cl)nc(C2=CC=CC2)n1.FC1(F)CCC(Nc2cc(Cl)nc(C3=CC=CC3)n2)CC1.N#CC1=CC=CC1.NC1CCC(F)(F)CC1.O=c1cc(O)nc(C2=CC=CC2)[nH]1.[H]/N=C(\N)C1=CC=CC1.[H]/N=C(\OCC)C1=CC=CC1
InChIInChI=1S/C15H16ClF2N3.2C9H6Cl2N2.C9H8N2O2.C8H11NO.C7H12O4.C6H11F2N.C6H8N2.C6H5N.C4H9NO.2ClH/c16-12-9-13(19-11-5-7-15(17,18)8-6-11)21-14(20-12)10-3-1-2-4-10;2*10-7-5-8(11)13-9(12-7)6-3-1-2-4-6;12-7-5-8(13)11-9(10-7)6-3-1-2-4-6;1-2-10-8(9)7-5-3-4-6-7;1-3-10-6(8)5-7(9)11-4-2;7-6(8)3-1-5(9)2-4-6;7-6(8)5-3-1-2-4-5;7-5-6-3-1-2-4-6;1-3-6-4-2-5-1;;/h1-3,9,11H,4-8H2,(H,19,20,21);2*1-3,5H,4H2;1-3,5H,4H2,(H2,10,11,12,13);3-5,9H,2,6H2,1H3;3-5H2,1-2H3;5H,1-4,9H2;1-3H,4H2,(H3,7,8);1-3H,4H2;5H,1-4H2;2*1H/b;;;;9-8-;;;;;;;
InChIKeyLILPKJNSBPNTEC-RNTKEUABSA-N
MW1705.88 g/mol
LogP18.10
Rot. Bonds13

About 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride

6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride (PubChem CID 160712946) has the molecular formula C79H94Cl7F4N15O8 and a molecular weight of 1705.88 g/mol. Its IUPAC name is 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride.

Molecular Properties

Compound Name6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride
PubChem CID160712946
Molecular FormulaC79H94Cl7F4N15O8
Molecular Weight1705.88 g/mol
Exact Mass1701.52
IUPAC Name6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride
SMILESC1COCCN1.CCOC(=O)CC(=O)OCC.Cl.Cl.Clc1cc(Cl)nc(C2=CC=CC2)n1.Clc1cc(Cl)nc(C2=CC=CC2)n1.FC1(F)CCC(Nc2cc(Cl)nc(C3=CC=CC3)n2)CC1.N#CC1=CC=CC1.NC1CCC(F)(F)CC1.O=c1cc(O)nc(C2=CC=CC2)[nH]1.[H]/N=C(\N)C1=CC=CC1.[H]/N=C(\OCC)C1=CC=CC1
InChIInChI=1S/C15H16ClF2N3.2C9H6Cl2N2.C9H8N2O2.C8H11NO.C7H12O4.C6H11F2N.C6H8N2.C6H5N.C4H9NO.2ClH/c16-12-9-13(19-11-5-7-15(17,18)8-6-11)21-14(20-12)10-3-1-2-4-10;2*10-7-5-8(11)13-9(12-7)6-3-1-2-4-6;12-7-5-8(13)11-9(10-7)6-3-1-2-4-6;1-2-10-8(9)7-5-3-4-6-7;1-3-10-6(8)5-7(9)11-4-2;7-6(8)3-1-5(9)2-4-6;7-6(8)5-3-1-2-4-5;7-5-6-3-1-2-4-6;1-3-6-4-2-5-1;;/h1-3,9,11H,4-8H2,(H,19,20,21);2*1-3,5H,4H2;1-3,5H,4H2,(H2,10,11,12,13);3-5,9H,2,6H2,1H3;3-5H2,1-2H3;5H,1-4,9H2;1-3H,4H2,(H3,7,8);1-3H,4H2;5H,1-4H2;2*1H/b;;;;9-8-;;;;;;;
InChIKeyLILPKJNSBPNTEC-RNTKEUABSA-N
XLogP18.10
TPSA361.97 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001705.88
LogP ≤ 518.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride?
The IUPAC name of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride (CID 160712946) is 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride.
What is the SMILES notation for 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride?
The canonical SMILES for 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride is C1COCCN1.CCOC(=O)CC(=O)OCC.Cl.Cl.Clc1cc(Cl)nc(C2=CC=CC2)n1.Clc1cc(Cl)nc(C2=CC=CC2)n1.FC1(F)CCC(Nc2cc(Cl)nc(C3=CC=CC3)n2)CC1.N#CC1=CC=CC1.NC1CCC(F)(F)CC1.O=c1cc(O)nc(C2=CC=CC2)[nH]1.[H]/N=C(\N)C1=CC=CC1.[H]/N=C(\OCC)C1=CC=CC1.
What is the InChIKey of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride?
The InChIKey is LILPKJNSBPNTEC-RNTKEUABSA-N. The full InChI is InChI=1S/C15H16ClF2N3.2C9H6Cl2N2.C9H8N2O2.C8H11NO.C7H12O4.C6H11F2N.C6H8N2.C6H5N.C4H9NO.2ClH/c16-12-9-13(19-11-5-7-15(17,18)8-6-11)21-14(20-12)10-3-1-2-4-10;2*10-7-5-8(11)13-9(12-7)6-3-1-2-4-6;12-7-5-8(13)11-9(10-7)6-3-1-2-4-6;1-2-10-8(9)7-5-3-4-6-7;1-3-10-6(8)5-7(9)11-4-2;7-6(8)3-1-5(9)2-4-6;7-6(8)5-3-1-2-4-5;7-5-6-3-1-2-4-6;1-3-6-4-2-5-1;;/h1-3,9,11H,4-8H2,(H,19,20,21);2*1-3,5H,4H2;1-3,5H,4H2,(H2,10,11,12,13);3-5,9H,2,6H2,1H3;3-5H2,1-2H3;5H,1-4,9H2;1-3H,4H2,(H3,7,8);1-3H,4H2;5H,1-4H2;2*1H/b;;;;9-8-;;;;;;;.
What are the key properties of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride?
6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride has a molecular weight of 1705.88 g/mol, XLogP of 18.10, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopenta-1,3-diene-1-carbonitrile;cyclopenta-1,3-diene-1-carboximidamide;2-cyclopenta-1,3-dien-1-yl-4-hydroxy-1H-pyrimidin-6-one;bis(4,6-dichloro-2-cyclopenta-1,3-dien-1-ylpyrimidine);diethyl propanedioate;4,4-difluorocyclohexan-1-amine;ethyl cyclopenta-1,3-diene-1-carboximidate;morpholine;dihydrochloride is sourced from PubChem (CID 160712946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).