(3S)-3-(pyrimidin-2-ylamino)azepan-2-one

C10H14N4O — CID 40506869

IUPAC(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncccn1
InChIInChI=1S/C10H14N4O/c15-9-8(4-1-2-5-11-9)14-10-12-6-3-7-13-10/h3,6-8H,1-2,4-5H2,(H,11,15)(H,12,13,14)/t8-/m0/s1
InChIKeyCQHZTBKPWGTHAR-QMMMGPOBSA-N
MW206.25 g/mol
LogP0.56
Rot. Bonds2

About (3S)-3-(pyrimidin-2-ylamino)azepan-2-one

(3S)-3-(pyrimidin-2-ylamino)azepan-2-one (PubChem CID 40506869) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is (3S)-3-(pyrimidin-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
PubChem CID40506869
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncccn1
InChIInChI=1S/C10H14N4O/c15-9-8(4-1-2-5-11-9)14-10-12-6-3-7-13-10/h3,6-8H,1-2,4-5H2,(H,11,15)(H,12,13,14)/t8-/m0/s1
InChIKeyCQHZTBKPWGTHAR-QMMMGPOBSA-N
XLogP0.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromopyrimidin-2-yl)amino]piperidin-2-one
CID 63873802
3-[(5-methoxypyrimidin-2-yl)amino]piperidin-2-one
CID 114600542
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
CID 26458748
3-(2-iodoanilino)azepan-2-one
CID 43124817
(3S)-3-[(4-phenyl-1,3,5-triazin-2-yl)amino]piperidin-2-one
CID 167750402
(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one
CID 95977456
3-(3,5-dichloroanilino)azepan-2-one
CID 43199170
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
(3R)-3-[[5-(2-fluoro-3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-2-one
CID 90313369

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(pyrimidin-2-ylamino)azepan-2-one?
The IUPAC name of (3S)-3-(pyrimidin-2-ylamino)azepan-2-one (CID 40506869) is (3S)-3-(pyrimidin-2-ylamino)azepan-2-one.
What is the SMILES notation for (3S)-3-(pyrimidin-2-ylamino)azepan-2-one?
The canonical SMILES for (3S)-3-(pyrimidin-2-ylamino)azepan-2-one is O=C1NCCCC[C@@H]1Nc1ncccn1.
What is the InChIKey of (3S)-3-(pyrimidin-2-ylamino)azepan-2-one?
The InChIKey is CQHZTBKPWGTHAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N4O/c15-9-8(4-1-2-5-11-9)14-10-12-6-3-7-13-10/h3,6-8H,1-2,4-5H2,(H,11,15)(H,12,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(pyrimidin-2-ylamino)azepan-2-one?
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one has a molecular weight of 206.25 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(pyrimidin-2-ylamino)azepan-2-one is sourced from PubChem (CID 40506869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).