4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one

C11H17N3O2 — CID 136868757

IUPAC4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H17N3O2/c1-11(16)3-2-5-14(6-4-11)9-7-10(15)13-8-12-9/h7-8,16H,2-6H2,1H3,(H,12,13,15)
InChIKeyBVZJPKBTMCAVIP-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.51
Rot. Bonds1

About 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one

4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136868757) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136868757
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H17N3O2/c1-11(16)3-2-5-14(6-4-11)9-7-10(15)13-8-12-9/h7-8,16H,2-6H2,1H3,(H,12,13,15)
InChIKeyBVZJPKBTMCAVIP-UHFFFAOYSA-N
XLogP0.51
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one (CID 136868757) is 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one is CC1(O)CCCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is BVZJPKBTMCAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(16)3-2-5-14(6-4-11)9-7-10(15)13-8-12-9/h7-8,16H,2-6H2,1H3,(H,12,13,15).
What are the key properties of 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 223.28 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136868757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).