2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H22Cl2F3N5 — CID 67210800

IUPAC2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCC(CN(C)c2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H22Cl2F3N5/c1-28-7-5-12(6-8-28)11-29(2)17-14(19(22,23)24)10-25-18(27-17)26-13-3-4-15(20)16(21)9-13/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,25,26,27)
InChIKeyDHDRXAAETZUWOI-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.32
Rot. Bonds5

About 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 67210800) has the molecular formula C19H22Cl2F3N5 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID67210800
Molecular FormulaC19H22Cl2F3N5
Molecular Weight448.32 g/mol
Exact Mass447.12
IUPAC Name2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCC(CN(C)c2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H22Cl2F3N5/c1-28-7-5-12(6-8-28)11-29(2)17-14(19(22,23)24)10-25-18(27-17)26-13-3-4-15(20)16(21)9-13/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,25,26,27)
InChIKeyDHDRXAAETZUWOI-UHFFFAOYSA-N
XLogP5.32
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 67210800) is 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN1CCC(CN(C)c2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is DHDRXAAETZUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2F3N5/c1-28-7-5-12(6-8-28)11-29(2)17-14(19(22,23)24)10-25-18(27-17)26-13-3-4-15(20)16(21)9-13/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,25,26,27).
What are the key properties of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 448.32 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67210800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).