6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide

C15H22ClN5O3 — CID 162458328

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CCl)ncn2)CC1
InChIInChI=1S/C15H22ClN5O3/c1-10(22)21-4-2-11(3-5-21)20-14-6-13(18-9-19-14)15(24)17-8-12(23)7-16/h6,9,11-12,23H,2-5,7-8H2,1H3,(H,17,24)(H,18,19,20)/t12-/m1/s1
InChIKeyVSUWMKXLTJTOLS-GFCCVEGCSA-N
MW355.83 g/mol
LogP0.23
Rot. Bonds6

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 162458328) has the molecular formula C15H22ClN5O3 and a molecular weight of 355.83 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID162458328
Molecular FormulaC15H22ClN5O3
Molecular Weight355.83 g/mol
Exact Mass355.14
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CCl)ncn2)CC1
InChIInChI=1S/C15H22ClN5O3/c1-10(22)21-4-2-11(3-5-21)20-14-6-13(18-9-19-14)15(24)17-8-12(23)7-16/h6,9,11-12,23H,2-5,7-8H2,1H3,(H,17,24)(H,18,19,20)/t12-/m1/s1
InChIKeyVSUWMKXLTJTOLS-GFCCVEGCSA-N
XLogP0.23
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[(1-acetylpiperidin-4-yl)amino]-N-(3-chloro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 166672161
N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 166672409
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-amino-3-(1,3-dihydroisoindol-2-yl)propyl]pyrimidine-4-carboxamide
CID 123753840
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118611143
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553858
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 123608891
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propyl]pyrimidine-4-carboxamide
CID 118611204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
ethyl 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxylate
CID 130405890
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide
CID 123956845
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide
CID 130429496
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide
CID 118552589

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 162458328) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CCl)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is VSUWMKXLTJTOLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22ClN5O3/c1-10(22)21-4-2-11(3-5-21)20-14-6-13(18-9-19-14)15(24)17-8-12(23)7-16/h6,9,11-12,23H,2-5,7-8H2,1H3,(H,17,24)(H,18,19,20)/t12-/m1/s1.
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 355.83 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 162458328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).