1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one

C18H18Cl2F3N5O — CID 21080317

IUPAC1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
SMILESCN(CCN1CCCC1=O)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H18Cl2F3N5O/c1-27(7-8-28-6-2-3-15(28)29)16-12(18(21,22)23)10-24-17(26-16)25-11-4-5-13(19)14(20)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,24,25,26)
InChIKeyGHOBDDKVZHQQNW-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.60
Rot. Bonds6

About 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one

1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one (PubChem CID 21080317) has the molecular formula C18H18Cl2F3N5O and a molecular weight of 448.28 g/mol. Its IUPAC name is 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
PubChem CID21080317
Molecular FormulaC18H18Cl2F3N5O
Molecular Weight448.28 g/mol
Exact Mass447.08
IUPAC Name1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
SMILESCN(CCN1CCCC1=O)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H18Cl2F3N5O/c1-27(7-8-28-6-2-3-15(28)29)16-12(18(21,22)23)10-24-17(26-16)25-11-4-5-13(19)14(20)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,24,25,26)
InChIKeyGHOBDDKVZHQQNW-UHFFFAOYSA-N
XLogP4.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3,4-dichlorophenyl)-4-N-(3-dimethylarsanylpropyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87311193
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210800
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080626
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
CID 21080390
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 21080586
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080623
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
CID 21080611
N-[2-[methyl-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 11604692
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 68603913

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one (CID 21080317) is 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one is CN(CCN1CCCC1=O)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is GHOBDDKVZHQQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O/c1-27(7-8-28-6-2-3-15(28)29)16-12(18(21,22)23)10-24-17(26-16)25-11-4-5-13(19)14(20)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,24,25,26).
What are the key properties of 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one?
1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 448.28 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 21080317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).