5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C21H21N5O3 — CID 46853199

IUPAC5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIInChI=1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKeyUNKOKUNFRCIYFW-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.33
Rot. Bonds5

About 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46853199) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID46853199
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIInChI=1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKeyUNKOKUNFRCIYFW-UHFFFAOYSA-N
XLogP4.33
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-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 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46853199) is 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.
What is the InChIKey of 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is UNKOKUNFRCIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 391.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46853199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).