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

C19H16ClN5O3 — CID 66659151

IUPAC5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)ccc1Cl
InChIInChI=1S/C19H16ClN5O3/c1-10-9-21-18(23-12-3-5-13(20)16(8-12)27-2)25-17(10)22-11-4-6-15-14(7-11)24-19(26)28-15/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25)
InChIKeyOTCRBRVJJGICDM-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.37
Rot. Bonds5

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

5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659151) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659151
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)ccc1Cl
InChIInChI=1S/C19H16ClN5O3/c1-10-9-21-18(23-12-3-5-13(20)16(8-12)27-2)25-17(10)22-11-4-6-15-14(7-11)24-19(26)28-15/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25)
InChIKeyOTCRBRVJJGICDM-UHFFFAOYSA-N
XLogP4.37
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659938
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
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
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659874
5-[[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659864
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659151) is 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)ccc1Cl.
What is the InChIKey of 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is OTCRBRVJJGICDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-10-9-21-18(23-12-3-5-13(20)16(8-12)27-2)25-17(10)22-11-4-6-15-14(7-11)24-19(26)28-15/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 397.82 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).