2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide

C21H22N6O — CID 139349571

IUPAC2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([C@H]3C[C@H]3c3nncn3C)c2)nc(C2CC2)n1
InChIInChI=1S/C21H22N6O/c1-12-8-18(25-19(23-12)13-6-7-13)21(28)24-15-5-3-4-14(9-15)16-10-17(16)20-26-22-11-27(20)2/h3-5,8-9,11,13,16-17H,6-7,10H2,1-2H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyZDDWMDCLLXPKMA-IAGOWNOFSA-N
MW374.45 g/mol
LogP3.31
Rot. Bonds5

About 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide

2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 139349571) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide
PubChem CID139349571
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([C@H]3C[C@H]3c3nncn3C)c2)nc(C2CC2)n1
InChIInChI=1S/C21H22N6O/c1-12-8-18(25-19(23-12)13-6-7-13)21(28)24-15-5-3-4-14(9-15)16-10-17(16)20-26-22-11-27(20)2/h3-5,8-9,11,13,16-17H,6-7,10H2,1-2H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyZDDWMDCLLXPKMA-IAGOWNOFSA-N
XLogP3.31
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide (CID 139349571) is 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc([C@H]3C[C@H]3c3nncn3C)c2)nc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is ZDDWMDCLLXPKMA-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H22N6O/c1-12-8-18(25-19(23-12)13-6-7-13)21(28)24-15-5-3-4-14(9-15)16-10-17(16)20-26-22-11-27(20)2/h3-5,8-9,11,13,16-17H,6-7,10H2,1-2H3,(H,24,28)/t16-,17-/m1/s1.
What are the key properties of 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide?
2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139349571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).