2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one

C16H19N5O3 — CID 177376298

IUPAC2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESCN1CCN(Cc2cc(=O)[nH]c(Nc3cccc(O)c3)n2)CC1=O
InChIInChI=1S/C16H19N5O3/c1-20-5-6-21(10-15(20)24)9-12-8-14(23)19-16(18-12)17-11-3-2-4-13(22)7-11/h2-4,7-8,22H,5-6,9-10H2,1H3,(H2,17,18,19,23)
InChIKeyQTUAYALMCOUJEO-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.49
Rot. Bonds4

About 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one

2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 177376298) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one
PubChem CID177376298
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESCN1CCN(Cc2cc(=O)[nH]c(Nc3cccc(O)c3)n2)CC1=O
InChIInChI=1S/C16H19N5O3/c1-20-5-6-21(10-15(20)24)9-12-8-14(23)19-16(18-12)17-11-3-2-4-13(22)7-11/h2-4,7-8,22H,5-6,9-10H2,1H3,(H2,17,18,19,23)
InChIKeyQTUAYALMCOUJEO-UHFFFAOYSA-N
XLogP0.49
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one (CID 177376298) is 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one is CN1CCN(Cc2cc(=O)[nH]c(Nc3cccc(O)c3)n2)CC1=O.
What is the InChIKey of 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is QTUAYALMCOUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-20-5-6-21(10-15(20)24)9-12-8-14(23)19-16(18-12)17-11-3-2-4-13(22)7-11/h2-4,7-8,22H,5-6,9-10H2,1H3,(H2,17,18,19,23).
What are the key properties of 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 329.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 177376298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).