6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide

C13H20N4O — CID 124641367

IUPAC6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@@H]2CCCNCC2)ncn1
InChIInChI=1S/C13H20N4O/c1-14-13(18)12-8-11(16-9-17-12)7-10-3-2-5-15-6-4-10/h8-10,15H,2-7H2,1H3,(H,14,18)/t10-/m1/s1
InChIKeyMLPIBGNVWQNPPC-SNVBAGLBSA-N
MW248.33 g/mol
LogP0.77
Rot. Bonds3

About 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide

6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 124641367) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
PubChem CID124641367
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@@H]2CCCNCC2)ncn1
InChIInChI=1S/C13H20N4O/c1-14-13(18)12-8-11(16-9-17-12)7-10-3-2-5-15-6-4-10/h8-10,15H,2-7H2,1H3,(H,14,18)/t10-/m1/s1
InChIKeyMLPIBGNVWQNPPC-SNVBAGLBSA-N
XLogP0.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-6-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124975028
N-methyl-6-[[(3R)-1-(oxan-4-yl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124991520
6-ethyl-N-methylpyrimidine-4-carboxamide
CID 148883482
N-methyl-6-[[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 125001293
6-[[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124996307
6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124993100
4-[6-[[(4R)-azepan-4-yl]methyl]pyrimidin-4-yl]morpholine
CID 95846408
N-methyl-4-(2-piperidin-3-ylethoxy)pyridine-2-carboxamide
CID 62358035
6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 125019552
1-[5-(piperidin-4-ylmethyl)-1,2-oxazol-3-yl]ethanone
CID 115093984
N-methyl-4-(piperidin-3-ylamino)pyridine-2-carboxamide
CID 63319202
4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid
CID 110096548

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (CID 124641367) is 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(C[C@@H]2CCCNCC2)ncn1.
What is the InChIKey of 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is MLPIBGNVWQNPPC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O/c1-14-13(18)12-8-11(16-9-17-12)7-10-3-2-5-15-6-4-10/h8-10,15H,2-7H2,1H3,(H,14,18)/t10-/m1/s1.
What are the key properties of 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 124641367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).