3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one

C19H21Cl2F3N6O — CID 21080428

IUPAC3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H21Cl2F3N6O/c1-29-6-8-30(9-7-29)16(31)4-5-25-17-13(19(22,23)24)11-26-18(28-17)27-12-2-3-14(20)15(21)10-12/h2-3,10-11H,4-9H2,1H3,(H2,25,26,27,28)
InChIKeyBLWPOKQWOOBKCT-UHFFFAOYSA-N
MW477.32 g/mol
LogP4.12
Rot. Bonds6

About 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 21080428) has the molecular formula C19H21Cl2F3N6O and a molecular weight of 477.32 g/mol. Its IUPAC name is 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID21080428
Molecular FormulaC19H21Cl2F3N6O
Molecular Weight477.32 g/mol
Exact Mass476.11
IUPAC Name3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H21Cl2F3N6O/c1-29-6-8-30(9-7-29)16(31)4-5-25-17-13(19(22,23)24)11-26-18(28-17)27-12-2-3-14(20)15(21)10-12/h2-3,10-11H,4-9H2,1H3,(H2,25,26,27,28)
InChIKeyBLWPOKQWOOBKCT-UHFFFAOYSA-N
XLogP4.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253801
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68582097
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 21080428) is 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is BLWPOKQWOOBKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N6O/c1-29-6-8-30(9-7-29)16(31)4-5-25-17-13(19(22,23)24)11-26-18(28-17)27-12-2-3-14(20)15(21)10-12/h2-3,10-11H,4-9H2,1H3,(H2,25,26,27,28).
What are the key properties of 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 477.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 21080428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).