(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide

C16H26N4O2 — CID 97201144

IUPAC(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@@H]2CCCCCN2C)c(=O)n1
InChIInChI=1S/C16H26N4O2/c1-12-11-13(2)20(16(22)18-12)10-8-17-15(21)14-7-5-4-6-9-19(14)3/h11,14H,4-10H2,1-3H3,(H,17,21)/t14-/m0/s1
InChIKeyBRPBNEZRBRLZOF-AWEZNQCLSA-N
MW306.41 g/mol
LogP0.85
Rot. Bonds4

About (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide

(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide (PubChem CID 97201144) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
PubChem CID97201144
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@@H]2CCCCCN2C)c(=O)n1
InChIInChI=1S/C16H26N4O2/c1-12-11-13(2)20(16(22)18-12)10-8-17-15(21)14-7-5-4-6-9-19(14)3/h11,14H,4-10H2,1-3H3,(H,17,21)/t14-/m0/s1
InChIKeyBRPBNEZRBRLZOF-AWEZNQCLSA-N
XLogP0.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
CID 46304534
N-cycloheptyl-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]succinamide
CID 46995237
N-cyclohexyl-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}butanamide
CID 50980300
1-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one
CID 70717066
N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-methyl-2-azepanecarboxamide
CID 72900625
1-[2-[3-(Dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 77900487
methyl 2-({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)piperidine-1-carboxylate
CID 91776928
(2S)-N-cyclohexyl-2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethylamino]butanamide
CID 95143646
(2R)-N-cyclohexyl-2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethylamino]butanamide
CID 95143647
(2R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
CID 97201146
methyl (2R)-2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 100054267
methyl (2S)-2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 100054268

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide (CID 97201144) is (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide is Cc1cc(C)n(CCNC(=O)[C@@H]2CCCCCN2C)c(=O)n1.
What is the InChIKey of (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide?
The InChIKey is BRPBNEZRBRLZOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-11-13(2)20(16(22)18-12)10-8-17-15(21)14-7-5-4-6-9-19(14)3/h11,14H,4-10H2,1-3H3,(H,17,21)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide?
(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide is sourced from PubChem (CID 97201144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).