(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

C19H32N6O2 — CID 136858396

IUPAC(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCCN(C3CCN(C)CC3)C2)n1
InChIInChI=1S/C19H32N6O2/c1-14-12-17(26)23-19(22-14)21-8-7-20-18(27)15-4-3-9-25(13-15)16-5-10-24(2)11-6-16/h12,15-16H,3-11,13H2,1-2H3,(H,20,27)(H2,21,22,23,26)/t15-/m0/s1
InChIKeyYMEGYRGCVIUYBD-HNNXBMFYSA-N
MW376.51 g/mol
LogP0.41
Rot. Bonds6

About (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide (PubChem CID 136858396) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
PubChem CID136858396
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCCN(C3CCN(C)CC3)C2)n1
InChIInChI=1S/C19H32N6O2/c1-14-12-17(26)23-19(22-14)21-8-7-20-18(27)15-4-3-9-25(13-15)16-5-10-24(2)11-6-16/h12,15-16H,3-11,13H2,1-2H3,(H,20,27)(H2,21,22,23,26)/t15-/m0/s1
InChIKeyYMEGYRGCVIUYBD-HNNXBMFYSA-N
XLogP0.41
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 136916442
cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 136664918
(3R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 28882866
(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473
1-(1-methylpiperidin-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 56877502
3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide
CID 136665226
(3R)-1-cyclopentyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidine-3-carboxamide
CID 136822796
(3R)-1-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 95527743
N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-[(3R)-3-phenylpiperidin-1-yl]acetamide
CID 136861452
(3S)-N-(3-cyclopentylpropyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 25379572
1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56865643
(3R)-1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95502510

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide (CID 136858396) is (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide is Cc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCCN(C3CCN(C)CC3)C2)n1.
What is the InChIKey of (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
The InChIKey is YMEGYRGCVIUYBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-14-12-17(26)23-19(22-14)21-8-7-20-18(27)15-4-3-9-25(13-15)16-5-10-24(2)11-6-16/h12,15-16H,3-11,13H2,1-2H3,(H,20,27)(H2,21,22,23,26)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide has a molecular weight of 376.51 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 136858396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).