6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide

C17H22N6O — CID 124947582

IUPAC6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(Cc3cnccn3)CC2)ncn1
InChIInChI=1S/C17H22N6O/c18-17(24)16-9-14(21-12-22-16)8-13-2-1-6-23(7-3-13)11-15-10-19-4-5-20-15/h4-5,9-10,12-13H,1-3,6-8,11H2,(H2,18,24)/t13-/m0/s1
InChIKeyCGQQRHJCPSZFAL-ZDUSSCGKSA-N
MW326.40 g/mol
LogP1.21
Rot. Bonds5

About 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide

6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 124947582) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
PubChem CID124947582
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(Cc3cnccn3)CC2)ncn1
InChIInChI=1S/C17H22N6O/c18-17(24)16-9-14(21-12-22-16)8-13-2-1-6-23(7-3-13)11-15-10-19-4-5-20-15/h4-5,9-10,12-13H,1-3,6-8,11H2,(H2,18,24)/t13-/m0/s1
InChIKeyCGQQRHJCPSZFAL-ZDUSSCGKSA-N
XLogP1.21
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(4R)-1-(cyclobutanecarbonyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947519
6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124989944
6-[[1-(2-cyclopentylacetyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110378
6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124986245
1-(pyrazin-2-ylmethyl)piperidin-4-amine
CID 43556640
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360
2-[1-(pyrazin-2-ylmethyl)piperidin-3-yl]ethanol
CID 62356299
(3S)-1-(pyrazin-2-ylmethyl)pyrrolidin-3-amine
CID 71644033
1-(pyrazin-2-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 71644418
2-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyrazine
CID 125017567

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide (CID 124947582) is 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(C[C@H]2CCCN(Cc3cnccn3)CC2)ncn1.
What is the InChIKey of 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is CGQQRHJCPSZFAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N6O/c18-17(24)16-9-14(21-12-22-16)8-13-2-1-6-23(7-3-13)11-15-10-19-4-5-20-15/h4-5,9-10,12-13H,1-3,6-8,11H2,(H2,18,24)/t13-/m0/s1.
What are the key properties of 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide?
6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 124947582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).