4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

C15H20N4O — CID 136713562

IUPAC4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1c(N)cccc1CNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C15H20N4O/c1-9(2)15-18-13(7-14(20)19-15)17-8-11-5-4-6-12(16)10(11)3/h4-7,9H,8,16H2,1-3H3,(H2,17,18,19,20)
InChIKeyJCBJNIZXOCMSMO-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.40
Rot. Bonds4

About 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136713562) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136713562
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1c(N)cccc1CNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C15H20N4O/c1-9(2)15-18-13(7-14(20)19-15)17-8-11-5-4-6-12(16)10(11)3/h4-7,9H,8,16H2,1-3H3,(H2,17,18,19,20)
InChIKeyJCBJNIZXOCMSMO-UHFFFAOYSA-N
XLogP2.40
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136713562) is 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is Cc1c(N)cccc1CNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is JCBJNIZXOCMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-9(2)15-18-13(7-14(20)19-15)17-8-11-5-4-6-12(16)10(11)3/h4-7,9H,8,16H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 272.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136713562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).