3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one

C40H33Cl2F3N10O4 — CID 160964731

IUPAC3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
SMILESCC1CCOC(=O)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C1OCCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C20H15ClF3N5O2.C20H18ClN5O2/c21-13-2-1-3-14(11-13)27-18-26-8-5-15(28-18)12-4-7-25-17(10-12)29-16(20(22,23)24)6-9-31-19(29)30;1-13-7-10-28-20(27)26(13)18-11-14(5-8-22-18)17-6-9-23-19(25-17)24-16-4-2-3-15(21)12-16/h1-5,7-8,10-11,16H,6,9H2,(H,26,27,28);2-6,8-9,11-13H,7,10H2,1H3,(H,23,24,25)
InChIKeySXLURYWLPQPJKO-UHFFFAOYSA-N
MW845.67 g/mol
LogP9.88
Rot. Bonds8

About 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one

3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one (PubChem CID 160964731) has the molecular formula C40H33Cl2F3N10O4 and a molecular weight of 845.67 g/mol. Its IUPAC name is 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
PubChem CID160964731
Molecular FormulaC40H33Cl2F3N10O4
Molecular Weight845.67 g/mol
Exact Mass844.20
IUPAC Name3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
SMILESCC1CCOC(=O)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C1OCCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C20H15ClF3N5O2.C20H18ClN5O2/c21-13-2-1-3-14(11-13)27-18-26-8-5-15(28-18)12-4-7-25-17(10-12)29-16(20(22,23)24)6-9-31-19(29)30;1-13-7-10-28-20(27)26(13)18-11-14(5-8-22-18)17-6-9-23-19(25-17)24-16-4-2-3-15(21)12-16/h1-5,7-8,10-11,16H,6,9H2,(H,26,27,28);2-6,8-9,11-13H,7,10H2,1H3,(H,23,24,25)
InChIKeySXLURYWLPQPJKO-UHFFFAOYSA-N
XLogP9.88
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.67
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one with MolForge

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Related Compounds

Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
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3-[4-[2-(3-Chloroanilino)pyrimidin-4-yl]pyridin-2-yl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
CID 22027883
[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-4-yl] N-[(2-chloro-4-fluorophenyl)methyl]carbamate
CID 71256435
Tert-butyl 4-[[4-(6-chloropyridin-2-yl)-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 89683771
Tert-butyl 4-[[2-(6-chloropyridin-2-yl)-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 117815987
6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
CID 157841416
1-Butan-2-yl-1-methoxy-3-[4-(trifluoromethyl)-2-pyridinyl]urea;3-(5-chloro-2-pyridinyl)-1-(2-hydroxyethyl)-1-pentylurea;3-(5-chloro-2-pyridinyl)-1-methyl-1-propylurea;1-methyl-3-(4-methyl-2-pyridinyl)-1-propylurea;1-methyl-3-(5-methyl-2-pyridinyl)-1-propylurea;1-methyl-3-(6-methyl-2-pyridinyl)-1-propylurea;1-methyl-1-propyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 157885053
6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 157998644
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
CID 158123669
4-[6-Chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine
CID 158459252
tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
CID 159594211

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one (CID 160964731) is 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one is CC1CCOC(=O)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C1OCCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.
What is the InChIKey of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The InChIKey is SXLURYWLPQPJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2.C20H18ClN5O2/c21-13-2-1-3-14(11-13)27-18-26-8-5-15(28-18)12-4-7-25-17(10-12)29-16(20(22,23)24)6-9-31-19(29)30;1-13-7-10-28-20(27)26(13)18-11-14(5-8-22-18)17-6-9-23-19(25-17)24-16-4-2-3-15(21)12-16/h1-5,7-8,10-11,16H,6,9H2,(H,26,27,28);2-6,8-9,11-13H,7,10H2,1H3,(H,23,24,25).
What are the key properties of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one?
3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one has a molecular weight of 845.67 g/mol, XLogP of 9.88, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 160964731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).