5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide

C13H20ClN3O — CID 47459112

IUPAC5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCCC(CC)NC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C13H20ClN3O/c1-5-9(6-2)16-13(18)11-10(14)7-15-12(17-11)8(3)4/h7-9H,5-6H2,1-4H3,(H,16,18)
InChIKeyCRNNRJVNVQPKDA-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.17
Rot. Bonds5

About 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 47459112) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID47459112
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCCC(CC)NC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C13H20ClN3O/c1-5-9(6-2)16-13(18)11-10(14)7-15-12(17-11)8(3)4/h7-9H,5-6H2,1-4H3,(H,16,18)
InChIKeyCRNNRJVNVQPKDA-UHFFFAOYSA-N
XLogP3.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119665126
2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
CID 55032602
ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
CID 47462370
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 79249652
5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 79250102
5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
CID 95784692
5-chloro-N-(4-methoxybutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62721396
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
5-amino-N-hexan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 62161489
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
5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 107847429

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide (CID 47459112) is 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide is CCC(CC)NC(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is CRNNRJVNVQPKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-5-9(6-2)16-13(18)11-10(14)7-15-12(17-11)8(3)4/h7-9H,5-6H2,1-4H3,(H,16,18).
What are the key properties of 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 269.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 47459112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).