5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide

C13H20ClN3O2 — CID 79249652

IUPAC5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@H](CO)C(C)C)n1
InChIInChI=1S/C13H20ClN3O2/c1-7(2)10(6-18)16-13(19)11-9(14)5-15-12(17-11)8(3)4/h5,7-8,10,18H,6H2,1-4H3,(H,16,19)/t10-/m1/s1
InChIKeyBEGRRVWZYHRGHU-SNVBAGLBSA-N
MW285.78 g/mol
LogP2.00
Rot. Bonds5

About 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 79249652) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID79249652
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@H](CO)C(C)C)n1
InChIInChI=1S/C13H20ClN3O2/c1-7(2)10(6-18)16-13(19)11-9(14)5-15-12(17-11)8(3)4/h5,7-8,10,18H,6H2,1-4H3,(H,16,19)/t10-/m1/s1
InChIKeyBEGRRVWZYHRGHU-SNVBAGLBSA-N
XLogP2.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 79250102
2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
CID 55032602
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459112
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
5-chloro-N-(4-methoxybutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62721396
5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 107847429
ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
CID 47462370
3,6-dichloro-N-(1-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 79249197
5-chloro-N-(5-hydroxypentyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 107317162
5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
CID 95784692
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 79249652) is 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)N[C@H](CO)C(C)C)n1.
What is the InChIKey of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is BEGRRVWZYHRGHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-7(2)10(6-18)16-13(19)11-9(14)5-15-12(17-11)8(3)4/h5,7-8,10,18H,6H2,1-4H3,(H,16,19)/t10-/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 285.78 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 79249652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).