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

C21H18N6O3 — CID 175758109

IUPAC3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)CC(=O)N3C)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C21H18N6O3/c1-12-11-22-20(23-14-7-8-15-13(9-14)10-18(28)26(15)2)24-19(12)25-27-16-5-3-4-6-17(16)30-21(27)29/h3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyXDXZPTADIMHDTJ-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.83
Rot. Bonds4

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

3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175758109) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID175758109
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)CC(=O)N3C)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C21H18N6O3/c1-12-11-22-20(23-14-7-8-15-13(9-14)10-18(28)26(15)2)24-19(12)25-27-16-5-3-4-6-17(16)30-21(27)29/h3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyXDXZPTADIMHDTJ-UHFFFAOYSA-N
XLogP2.83
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758252
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757928
3-[[2-(3-fluoro-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758091
3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758087
3-[[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757953
3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758261
3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 175758139
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757976
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 25060627
3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
CID 175757925

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175758109) is 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc3c(c2)CC(=O)N3C)nc1Nn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is XDXZPTADIMHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-12-11-22-20(23-14-7-8-15-13(9-14)10-18(28)26(15)2)24-19(12)25-27-16-5-3-4-6-17(16)30-21(27)29/h3-9,11H,10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 402.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175758109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).