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

C16H20N6O — CID 124989944

IUPAC6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(c3ccncn3)CC2)ncn1
InChIInChI=1S/C16H20N6O/c17-16(23)14-9-13(19-11-20-14)8-12-2-1-6-22(7-4-12)15-3-5-18-10-21-15/h3,5,9-12H,1-2,4,6-8H2,(H2,17,23)/t12-/m0/s1
InChIKeyOYCUGHNKUBYJAU-LBPRGKRZSA-N
MW312.38 g/mol
LogP1.21
Rot. Bonds4

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

6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 124989944) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
PubChem CID124989944
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(c3ccncn3)CC2)ncn1
InChIInChI=1S/C16H20N6O/c17-16(23)14-9-13(19-11-20-14)8-12-2-1-6-22(7-4-12)15-3-5-18-10-21-15/h3,5,9-12H,1-2,4,6-8H2,(H2,17,23)/t12-/m0/s1
InChIKeyOYCUGHNKUBYJAU-LBPRGKRZSA-N
XLogP1.21
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124986245
6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947582
6-[[(4R)-1-(cyclobutanecarbonyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947519
6-[[1-(2-cyclopentylacetyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110378
6-[[1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110623
6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 125006773
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360
1-[6-(cyclopropylmethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 126848226
(1-pyrimidin-4-ylpiperidin-4-yl) carbamate
CID 118050075
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone
CID 110135483
6-[[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-2-methylpyrimidine-4-carboxamide
CID 125020264
4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine
CID 131015455

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide (CID 124989944) is 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(C[C@H]2CCCN(c3ccncn3)CC2)ncn1.
What is the InChIKey of 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is OYCUGHNKUBYJAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6O/c17-16(23)14-9-13(19-11-20-14)8-12-2-1-6-22(7-4-12)15-3-5-18-10-21-15/h3,5,9-12H,1-2,4,6-8H2,(H2,17,23)/t12-/m0/s1.
What are the key properties of 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide?
6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 312.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 124989944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).