6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one

C24H27N5O3 — CID 23647878

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccccc1)O2
InChIInChI=1S/C24H27N5O3/c1-3-17-20(22(25)28-24(26)27-17)16-10-11-19-18(14-16)29(12-7-13-31-2)23(30)21(32-19)15-8-5-4-6-9-15/h4-6,8-11,14,21H,3,7,12-13H2,1-2H3,(H4,25,26,27,28)
InChIKeyBBUAFKOJRUKNLF-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.37
Rot. Bonds7

About 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one (PubChem CID 23647878) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one
PubChem CID23647878
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccccc1)O2
InChIInChI=1S/C24H27N5O3/c1-3-17-20(22(25)28-24(26)27-17)16-10-11-19-18(14-16)29(12-7-13-31-2)23(30)21(32-19)15-8-5-4-6-9-15/h4-6,8-11,14,21H,3,7,12-13H2,1-2H3,(H4,25,26,27,28)
InChIKeyBBUAFKOJRUKNLF-UHFFFAOYSA-N
XLogP3.37
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one (CID 23647878) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccccc1)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one?
The InChIKey is BBUAFKOJRUKNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-3-17-20(22(25)28-24(26)27-17)16-10-11-19-18(14-16)29(12-7-13-31-2)23(30)21(32-19)15-8-5-4-6-9-15/h4-6,8-11,14,21H,3,7,12-13H2,1-2H3,(H4,25,26,27,28).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one has a molecular weight of 433.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).