4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C31H29ClF7N3O2 — CID 88537059

IUPAC4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14ClF7O2.C14H15N3/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h4,8,10H,5H2,1-3H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)/b9-4-;
InChIKeyKUUJACDISAYIKY-WONROIIJSA-N
MW644.03 g/mol
LogP8.96
Rot. Bonds7

About 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88537059) has the molecular formula C31H29ClF7N3O2 and a molecular weight of 644.03 g/mol. Its IUPAC name is 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88537059
Molecular FormulaC31H29ClF7N3O2
Molecular Weight644.03 g/mol
Exact Mass643.18
IUPAC Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14ClF7O2.C14H15N3/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h4,8,10H,5H2,1-3H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)/b9-4-;
InChIKeyKUUJACDISAYIKY-WONROIIJSA-N
XLogP8.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88537059) is 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.Cc1cc(C2CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KUUJACDISAYIKY-WONROIIJSA-N. The full InChI is InChI=1S/C17H14ClF7O2.C14H15N3/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h4,8,10H,5H2,1-3H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)/b9-4-;.
What are the key properties of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 644.03 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88537059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).