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

C16H22N4O2 — CID 177376295

IUPAC2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)CCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIInChI=1S/C16H22N4O2/c1-11(2)6-7-17-10-13-9-15(22)20-16(19-13)18-12-4-3-5-14(21)8-12/h3-5,8-9,11,17,21H,6-7,10H2,1-2H3,(H2,18,19,20,22)
InChIKeyPGRCPHLUULZFHC-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.35
Rot. Bonds7

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

2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 177376295) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one
PubChem CID177376295
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)CCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIInChI=1S/C16H22N4O2/c1-11(2)6-7-17-10-13-9-15(22)20-16(19-13)18-12-4-3-5-14(21)8-12/h3-5,8-9,11,17,21H,6-7,10H2,1-2H3,(H2,18,19,20,22)
InChIKeyPGRCPHLUULZFHC-UHFFFAOYSA-N
XLogP2.35
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one (CID 177376295) is 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one is CC(C)CCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1.
What is the InChIKey of 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is PGRCPHLUULZFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11(2)6-7-17-10-13-9-15(22)20-16(19-13)18-12-4-3-5-14(21)8-12/h3-5,8-9,11,17,21H,6-7,10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one?
2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 302.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 177376295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).