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

C19H14F3N5O2 — CID 66659869

IUPAC5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H14F3N5O2/c1-10-9-23-17(25-12-4-2-11(3-5-12)19(20,21)22)27-16(10)24-13-6-7-15-14(8-13)26-18(28)29-15/h2-9H,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyZNFFBEGICZLFEB-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.73
Rot. Bonds4

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

5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659869) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659869
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H14F3N5O2/c1-10-9-23-17(25-12-4-2-11(3-5-12)19(20,21)22)27-16(10)24-13-6-7-15-14(8-13)26-18(28)29-15/h2-9H,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyZNFFBEGICZLFEB-UHFFFAOYSA-N
XLogP4.73
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 46851625
CID 46851625
CID 11516699
CID 11516699
CID 46851624
CID 46851624
CID 46853199
CID 46853199
CID 58071391
CID 58071391
CID 66659170
CID 66659170
CID 66659498
CID 66659498
CID 66659560
CID 66659560
CID 66659585
CID 66659585
CID 66659591
CID 66659591
CID 66659601
CID 66659601
CID 66659646
CID 66659646

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659869) is 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZNFFBEGICZLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c1-10-9-23-17(25-12-4-2-11(3-5-12)19(20,21)22)27-16(10)24-13-6-7-15-14(8-13)26-18(28)29-15/h2-9H,1H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 401.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).