(4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one

C14H19N5O — CID 163610425

IUPAC(4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
SMILES[H]/N=C(\C)c1ccc([C@@H]2CC(=O)N(C)C(N)=N2)cc1NC
InChIInChI=1S/C14H19N5O/c1-8(15)10-5-4-9(6-12(10)17-2)11-7-13(20)19(3)14(16)18-11/h4-6,11,15,17H,7H2,1-3H3,(H2,16,18)/b15-8+/t11-/m0/s1
InChIKeyHFKZAFSDJVAAFC-UXYFDLPDSA-N
MW273.34 g/mol
LogP1.33
Rot. Bonds3

About (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one

(4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one (PubChem CID 163610425) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
PubChem CID163610425
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name(4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
SMILES[H]/N=C(\C)c1ccc([C@@H]2CC(=O)N(C)C(N)=N2)cc1NC
InChIInChI=1S/C14H19N5O/c1-8(15)10-5-4-9(6-12(10)17-2)11-7-13(20)19(3)14(16)18-11/h4-6,11,15,17H,7H2,1-3H3,(H2,16,18)/b15-8+/t11-/m0/s1
InChIKeyHFKZAFSDJVAAFC-UXYFDLPDSA-N
XLogP1.33
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one (CID 163610425) is (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one is [H]/N=C(\C)c1ccc([C@@H]2CC(=O)N(C)C(N)=N2)cc1NC.
What is the InChIKey of (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
The InChIKey is HFKZAFSDJVAAFC-UXYFDLPDSA-N. The full InChI is InChI=1S/C14H19N5O/c1-8(15)10-5-4-9(6-12(10)17-2)11-7-13(20)19(3)14(16)18-11/h4-6,11,15,17H,7H2,1-3H3,(H2,16,18)/b15-8+/t11-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
(4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one has a molecular weight of 273.34 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-ethanimidoyl-3-(methylamino)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 163610425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).