2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone

C19H22N4O2 — CID 99840803

IUPAC2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone
SMILESNc1ncncc1C(=O)N1CCCCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C19H22N4O2/c20-18-16(12-21-13-22-18)19(25)23-10-6-2-5-9-15(23)11-17(24)14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15H,2,5-6,9-11H2,(H2,20,21,22)/t15-/m0/s1
InChIKeyJIRAKKHLINFKJH-HNNXBMFYSA-N
MW338.41 g/mol
LogP2.72
Rot. Bonds4

About 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone

2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone (PubChem CID 99840803) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone
PubChem CID99840803
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone
SMILESNc1ncncc1C(=O)N1CCCCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C19H22N4O2/c20-18-16(12-21-13-22-18)19(25)23-10-6-2-5-9-15(23)11-17(24)14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15H,2,5-6,9-11H2,(H2,20,21,22)/t15-/m0/s1
InChIKeyJIRAKKHLINFKJH-HNNXBMFYSA-N
XLogP2.72
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 122138155
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
CID 136513735
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
5-[(2R)-2-phenacylpyrrolidine-1-carbonyl]thiophene-3-carboxamide
CID 97041948
[(2R)-2-(aminomethyl)piperidin-1-yl]-(5-chloropyrimidin-4-yl)methanone
CID 124700442
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone (CID 99840803) is 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone is Nc1ncncc1C(=O)N1CCCCC[C@H]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone?
The InChIKey is JIRAKKHLINFKJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-18-16(12-21-13-22-18)19(25)23-10-6-2-5-9-15(23)11-17(24)14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15H,2,5-6,9-11H2,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone?
2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone has a molecular weight of 338.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone is sourced from PubChem (CID 99840803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).