2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one

C12H14N4O — CID 136925179

IUPAC2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2cccc(N)c2)[nH]c(=O)c1C
InChIInChI=1S/C12H14N4O/c1-7-8(2)14-12(16-11(7)17)15-10-5-3-4-9(13)6-10/h3-6H,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyQKYJZQFQVVIVGI-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.71
Rot. Bonds2

About 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one

2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136925179) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136925179
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2cccc(N)c2)[nH]c(=O)c1C
InChIInChI=1S/C12H14N4O/c1-7-8(2)14-12(16-11(7)17)15-10-5-3-4-9(13)6-10/h3-6H,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyQKYJZQFQVVIVGI-UHFFFAOYSA-N
XLogP1.71
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylanilino)-4,5-dimethyl-1H-pyrimidin-6-one
CID 135633218
5-(2-hydroxyethyl)-4-methyl-2-(3-methylanilino)-1H-pyrimidin-6-one
CID 135612070
2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206
2-(3-fluoroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612035
4,5-dimethyl-2-(methylamino)-1H-pyrimidin-6-one
CID 135401759
3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine
CID 123347147
2-anilino-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135645205
4-amino-2-anilino-5-propan-2-yl-1H-pyrimidin-6-one
CID 136951883
N-[3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]phenyl]acetamide
CID 135713561
2-(3,5-dimethylanilino)-3H-quinazolin-4-one
CID 135439663
[amino-(3-methylanilino)methylidene]-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135522600
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one (CID 136925179) is 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(Nc2cccc(N)c2)[nH]c(=O)c1C.
What is the InChIKey of 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is QKYJZQFQVVIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-7-8(2)14-12(16-11(7)17)15-10-5-3-4-9(13)6-10/h3-6H,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one?
2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 230.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136925179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).