5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide

C12H15ClN6O — CID 95784692

IUPAC5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@H](C)c2ncn[nH]2)n1
InChIInChI=1S/C12H15ClN6O/c1-6(2)10-14-4-8(13)9(18-10)12(20)17-7(3)11-15-5-16-19-11/h4-7H,1-3H3,(H,17,20)(H,15,16,19)/t7-/m1/s1
InChIKeyMAIOVDXCWDUKLR-SSDOTTSWSA-N
MW294.75 g/mol
LogP1.86
Rot. Bonds4

About 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide

5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 95784692) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID95784692
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@H](C)c2ncn[nH]2)n1
InChIInChI=1S/C12H15ClN6O/c1-6(2)10-14-4-8(13)9(18-10)12(20)17-7(3)11-15-5-16-19-11/h4-7H,1-3H3,(H,17,20)(H,15,16,19)/t7-/m1/s1
InChIKeyMAIOVDXCWDUKLR-SSDOTTSWSA-N
XLogP1.86
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
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5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
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5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
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5-chloro-N-(4-methoxybutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
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5-chloro-2-propan-2-yl-N-(1-thiophen-2-ylethyl)pyrimidine-4-carboxamide
CID 47459211
ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
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5-chloro-2-propan-2-yl-N-(1H-pyrazol-5-yl)pyrimidine-4-carboxamide
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5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 104818172
5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide (CID 95784692) is 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)N[C@H](C)c2ncn[nH]2)n1.
What is the InChIKey of 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is MAIOVDXCWDUKLR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-6(2)10-14-4-8(13)9(18-10)12(20)17-7(3)11-15-5-16-19-11/h4-7H,1-3H3,(H,17,20)(H,15,16,19)/t7-/m1/s1.
What are the key properties of 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide?
5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 294.75 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 95784692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).