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

C19H20N6OS — CID 139360895

IUPAC2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
InChIInChI=1S/C19H20N6OS/c1-12(27-19-24-21-11-25(19)2)14-4-3-5-15(10-14)22-18(26)16-8-9-20-17(23-16)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyHLTYLYWZQABRHF-LBPRGKRZSA-N
MW380.48 g/mol
LogP3.59
Rot. Bonds6

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

2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 139360895) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
PubChem CID139360895
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
InChIInChI=1S/C19H20N6OS/c1-12(27-19-24-21-11-25(19)2)14-4-3-5-15(10-14)22-18(26)16-8-9-20-17(23-16)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyHLTYLYWZQABRHF-LBPRGKRZSA-N
XLogP3.59
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

GS-444217
CID 57504987
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 90402017
CID 121304538
CID 121304538
N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 2545997
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
USRE48711, Example 184
CID 58103093
2-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360604
(S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360724
2-cyclopropyl-6-methyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360994
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoro-pyridine-2-carboxamide
CID 86762780
US10239870, Example 179
CID 132153544
N-(4-ethylphenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 663353

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide (CID 139360895) is 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1.
What is the InChIKey of 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is HLTYLYWZQABRHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12(27-19-24-21-11-25(19)2)14-4-3-5-15(10-14)22-18(26)16-8-9-20-17(23-16)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,22,26)/t12-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide?
2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 380.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139360895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).