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

C20H17N5O3 — CID 66659730

IUPAC5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C20H17N5O3/c1-11-10-21-19(23-14-5-3-13(4-6-14)12(2)26)25-18(11)22-15-7-8-17-16(9-15)24-20(27)28-17/h3-10H,1-2H3,(H,24,27)(H2,21,22,23,25)
InChIKeyAOXDTSYXYOTVMK-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.91
Rot. Bonds5

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

5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659730) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659730
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C20H17N5O3/c1-11-10-21-19(23-14-5-3-13(4-6-14)12(2)26)25-18(11)22-15-7-8-17-16(9-15)24-20(27)28-17/h3-10H,1-2H3,(H,24,27)(H2,21,22,23,25)
InChIKeyAOXDTSYXYOTVMK-UHFFFAOYSA-N
XLogP3.91
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659938
5-[[2-[(5-bromo-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659462
5-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659370
5-[[5-methyl-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 67144930

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659730) is 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is CC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1.
What is the InChIKey of 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is AOXDTSYXYOTVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-11-10-21-19(23-14-5-3-13(4-6-14)12(2)26)25-18(11)22-15-7-8-17-16(9-15)24-20(27)28-17/h3-10H,1-2H3,(H,24,27)(H2,21,22,23,25).
What are the key properties of 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 375.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).