5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide

C20H20Cl2N6O3 — CID 118543324

IUPAC5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
SMILESC=C1NC(=O)NC(C(=O)NC2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)no3)CC2)=C1N
InChIInChI=1S/C20H20Cl2N6O3/c1-9-15(23)16(26-20(30)24-9)18(29)25-12-5-2-10(3-6-12)19-27-17(28-31-19)11-4-7-13(21)14(22)8-11/h4,7-8,10,12H,1-3,5-6,23H2,(H,25,29)(H2,24,26,30)
InChIKeyPODJPMSITDZHRX-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.18
Rot. Bonds4

About 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide

5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 118543324) has the molecular formula C20H20Cl2N6O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID118543324
Molecular FormulaC20H20Cl2N6O3
Molecular Weight463.33 g/mol
Exact Mass462.10
IUPAC Name5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
SMILESC=C1NC(=O)NC(C(=O)NC2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)no3)CC2)=C1N
InChIInChI=1S/C20H20Cl2N6O3/c1-9-15(23)16(26-20(30)24-9)18(29)25-12-5-2-10(3-6-12)19-27-17(28-31-19)11-4-7-13(21)14(22)8-11/h4,7-8,10,12H,1-3,5-6,23H2,(H,25,29)(H2,24,26,30)
InChIKeyPODJPMSITDZHRX-UHFFFAOYSA-N
XLogP3.18
TPSA135.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R)-N-[(1R)-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-4-oxoazetidine-2-carboxamide
CID 139412891
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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide (CID 118543324) is 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide is C=C1NC(=O)NC(C(=O)NC2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)no3)CC2)=C1N.
What is the InChIKey of 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is PODJPMSITDZHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O3/c1-9-15(23)16(26-20(30)24-9)18(29)25-12-5-2-10(3-6-12)19-27-17(28-31-19)11-4-7-13(21)14(22)8-11/h4,7-8,10,12H,1-3,5-6,23H2,(H,25,29)(H2,24,26,30).
What are the key properties of 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 463.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 118543324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).