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

C19H14ClF2N5O3 — CID 66659525

IUPAC5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(Cl)cc(OC(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H14ClF2N5O3/c1-9-8-23-18(25-12-4-10(20)5-13(6-12)29-17(21)22)27-16(9)24-11-2-3-15-14(7-11)26-19(28)30-15/h2-8,17H,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyMWFSMEDQOWXISX-UHFFFAOYSA-N
MW433.80 g/mol
LogP4.96
Rot. Bonds6

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

5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659525) has the molecular formula C19H14ClF2N5O3 and a molecular weight of 433.80 g/mol. Its IUPAC name is 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659525
Molecular FormulaC19H14ClF2N5O3
Molecular Weight433.80 g/mol
Exact Mass433.08
IUPAC Name5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(Cl)cc(OC(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H14ClF2N5O3/c1-9-8-23-18(25-12-4-10(20)5-13(6-12)29-17(21)22)27-16(9)24-11-2-3-15-14(7-11)26-19(28)30-15/h2-8,17H,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyMWFSMEDQOWXISX-UHFFFAOYSA-N
XLogP4.96
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
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
5-[[5-chloro-2-(3-ethoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 87120593
5-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659370

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659525) is 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cc(Cl)cc(OC(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is MWFSMEDQOWXISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O3/c1-9-8-23-18(25-12-4-10(20)5-13(6-12)29-17(21)22)27-16(9)24-11-2-3-15-14(7-11)26-19(28)30-15/h2-8,17H,1H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 433.80 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).