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

C20H16N6O3 — CID 66659938

IUPAC2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)ccc1C#N
InChIInChI=1S/C20H16N6O3/c1-11-10-22-19(24-14-4-3-12(9-21)17(8-14)28-2)26-18(11)23-13-5-6-16-15(7-13)25-20(27)29-16/h3-8,10H,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyMVRRKFUMPKAYHI-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.59
Rot. Bonds5

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

2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 66659938) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID66659938
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)ccc1C#N
InChIInChI=1S/C20H16N6O3/c1-11-10-22-19(24-14-4-3-12(9-21)17(8-14)28-2)26-18(11)23-13-5-6-16-15(7-13)25-20(27)29-16/h3-8,10H,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyMVRRKFUMPKAYHI-UHFFFAOYSA-N
XLogP3.59
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-N-phenylbenzamide
CID 66659982
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
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
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
5-[[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659864
benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 66659938) is 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MVRRKFUMPKAYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-11-10-22-19(24-14-4-3-12(9-21)17(8-14)28-2)26-18(11)23-13-5-6-16-15(7-13)25-20(27)29-16/h3-8,10H,1-2H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 388.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 66659938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).