4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C14H17N5O2 — CID 137037830

IUPAC4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C[C@@H]2COCCN(c3ccncn3)C2)nc[nH]1
InChIInChI=1S/C14H17N5O2/c20-14-6-12(16-10-18-14)5-11-7-19(3-4-21-8-11)13-1-2-15-9-17-13/h1-2,6,9-11H,3-5,7-8H2,(H,16,18,20)/t11-/m0/s1
InChIKeyDCMAZUNFFLPZRQ-NSHDSACASA-N
MW287.32 g/mol
LogP0.26
Rot. Bonds3

About 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137037830) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137037830
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C[C@@H]2COCCN(c3ccncn3)C2)nc[nH]1
InChIInChI=1S/C14H17N5O2/c20-14-6-12(16-10-18-14)5-11-7-19(3-4-21-8-11)13-1-2-15-9-17-13/h1-2,6,9-11H,3-5,7-8H2,(H,16,18,20)/t11-/m0/s1
InChIKeyDCMAZUNFFLPZRQ-NSHDSACASA-N
XLogP0.26
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090576
4-[[4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844174
4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137032303
4-[[(6S)-4-[(4-hydroxyoxan-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137166609
4-[[(6R)-4-[(2,5-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137106054
4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090613
4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137106015
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703
4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 155900435
4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030359
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137037830) is 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=c1cc(C[C@@H]2COCCN(c3ccncn3)C2)nc[nH]1.
What is the InChIKey of 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is DCMAZUNFFLPZRQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N5O2/c20-14-6-12(16-10-18-14)5-11-7-19(3-4-21-8-11)13-1-2-15-9-17-13/h1-2,6,9-11H,3-5,7-8H2,(H,16,18,20)/t11-/m0/s1.
What are the key properties of 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 287.32 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137037830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).