5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid

C23H26N6O4 — CID 56653708

IUPAC5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
SMILESCCNc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.O=CO
InChIInChI=1S/C22H24N6O2.CH2O2/c1-5-23-17-10-16(8-12(2)14(17)4)26-21-24-11-13(3)20(28-21)25-15-6-7-19-18(9-15)27-22(29)30-19;2-1-3/h6-11,23H,5H2,1-4H3,(H,27,29)(H2,24,25,26,28);1H,(H,2,3)
InChIKeyLPJSGIBWNPXPJX-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.46
Rot. Bonds6

About 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid

5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid (PubChem CID 56653708) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid.

Molecular Properties

Compound Name5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
PubChem CID56653708
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
SMILESCCNc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.O=CO
InChIInChI=1S/C22H24N6O2.CH2O2/c1-5-23-17-10-16(8-12(2)14(17)4)26-21-24-11-13(3)20(28-21)25-15-6-7-19-18(9-15)27-22(29)30-19;2-1-3/h6-11,23H,5H2,1-4H3,(H,27,29)(H2,24,25,26,28);1H,(H,2,3)
InChIKeyLPJSGIBWNPXPJX-UHFFFAOYSA-N
XLogP4.46
TPSA145.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(2,3-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46850954
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
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
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[5-chloro-2-(3-ethoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 87120593
5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713737
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?
The IUPAC name of 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid (CID 56653708) is 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid.
What is the SMILES notation for 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?
The canonical SMILES for 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid is CCNc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.O=CO.
What is the InChIKey of 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?
The InChIKey is LPJSGIBWNPXPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.CH2O2/c1-5-23-17-10-16(8-12(2)14(17)4)26-21-24-11-13(3)20(28-21)25-15-6-7-19-18(9-15)27-22(29)30-19;2-1-3/h6-11,23H,5H2,1-4H3,(H,27,29)(H2,24,25,26,28);1H,(H,2,3).
What are the key properties of 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?
5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid has a molecular weight of 450.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid is sourced from PubChem (CID 56653708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).