2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

C20H16N6O4 — CID 175758069

IUPAC2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCc1cnc(NC2Oc3ccccc3NC2=O)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C20H16N6O4/c1-10-9-21-19(26-18-17(27)23-12-4-2-3-5-14(12)29-18)25-16(10)22-11-6-7-15-13(8-11)24-20(28)30-15/h2-9,18H,1H3,(H,23,27)(H,24,28)(H2,21,22,25,26)
InChIKeyBIPUNGFUSREARV-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.73
Rot. Bonds4

About 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 175758069) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID175758069
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Name2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCc1cnc(NC2Oc3ccccc3NC2=O)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C20H16N6O4/c1-10-9-21-19(26-18-17(27)23-12-4-2-3-5-14(12)29-18)25-16(10)22-11-6-7-15-13(8-11)24-20(28)30-15/h2-9,18H,1H3,(H,23,27)(H,24,28)(H2,21,22,25,26)
InChIKeyBIPUNGFUSREARV-UHFFFAOYSA-N
XLogP2.73
TPSA134.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-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 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 175758069) is 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is Cc1cnc(NC2Oc3ccccc3NC2=O)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is BIPUNGFUSREARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c1-10-9-21-19(26-18-17(27)23-12-4-2-3-5-14(12)29-18)25-16(10)22-11-6-7-15-13(8-11)24-20(28)30-15/h2-9,18H,1H3,(H,23,27)(H,24,28)(H2,21,22,25,26).
What are the key properties of 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 404.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 175758069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).