5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione

C27H19Cl2F4N5O3 — CID 3646201

IUPAC5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)C=CNc2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H19Cl2F4N5O3/c1-36(24-22(29)12-17(13-35-24)27(31,32)33)38-15-21(23(39)10-11-34-20-8-4-18(28)5-9-20)25(40)37(26(38)41)14-16-2-6-19(30)7-3-16/h2-13,15,34H,14H2,1H3
InChIKeyZKSULBODBQNSEI-UHFFFAOYSA-N
MW608.38 g/mol
LogP5.63
Rot. Bonds8

About 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione

5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 3646201) has the molecular formula C27H19Cl2F4N5O3 and a molecular weight of 608.38 g/mol. Its IUPAC name is 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID3646201
Molecular FormulaC27H19Cl2F4N5O3
Molecular Weight608.38 g/mol
Exact Mass607.08
IUPAC Name5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)C=CNc2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H19Cl2F4N5O3/c1-36(24-22(29)12-17(13-35-24)27(31,32)33)38-15-21(23(39)10-11-34-20-8-4-18(28)5-9-20)25(40)37(26(38)41)14-16-2-6-19(30)7-3-16/h2-13,15,34H,14H2,1H3
InChIKeyZKSULBODBQNSEI-UHFFFAOYSA-N
XLogP5.63
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide
CID 3252409
(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 3830084
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one
CID 127049539
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 2540946
1-[(4-fluorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 26844218
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 86639061
1-[(4-chlorophenyl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 26844238
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-N-ethylacetamide
CID 47256308

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione (CID 3646201) is 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione is CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)C=CNc2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is ZKSULBODBQNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F4N5O3/c1-36(24-22(29)12-17(13-35-24)27(31,32)33)38-15-21(23(39)10-11-34-20-8-4-18(28)5-9-20)25(40)37(26(38)41)14-16-2-6-19(30)7-3-16/h2-13,15,34H,14H2,1H3.
What are the key properties of 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 608.38 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3646201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).