6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide

C19H22N4O2 — CID 124986245

IUPAC6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccccc3)CC2)ncn1
InChIInChI=1S/C19H22N4O2/c20-18(24)17-12-16(21-13-22-17)11-14-5-4-9-23(10-8-14)19(25)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H2,20,24)/t14-/m0/s1
InChIKeyNXEBHYLAIDLBQJ-AWEZNQCLSA-N
MW338.41 g/mol
LogP2.06
Rot. Bonds4

About 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide

6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 124986245) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
PubChem CID124986245
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccccc3)CC2)ncn1
InChIInChI=1S/C19H22N4O2/c20-18(24)17-12-16(21-13-22-17)11-14-5-4-9-23(10-8-14)19(25)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H2,20,24)/t14-/m0/s1
InChIKeyNXEBHYLAIDLBQJ-AWEZNQCLSA-N
XLogP2.06
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-(2-cyclopentylacetyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110378
6-[[(4R)-1-(cyclobutanecarbonyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947519
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360
6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124989944
6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124993100
6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 125019552
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 125006773
6-[[1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110623
[4-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110116877
6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947582
6-[[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124996307

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide (CID 124986245) is 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccccc3)CC2)ncn1.
What is the InChIKey of 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is NXEBHYLAIDLBQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-18(24)17-12-16(21-13-22-17)11-14-5-4-9-23(10-8-14)19(25)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H2,20,24)/t14-/m0/s1.
What are the key properties of 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 124986245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).