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

C19H14Cl2F3N5O2 — CID 21080623

IUPAC2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N5O2/c1-28(10-11-4-2-3-5-16(11)29(30)31)17-13(19(22,23)24)9-25-18(27-17)26-12-6-7-14(20)15(21)8-12/h2-9H,10H2,1H3,(H,25,26,27)
InChIKeyPBGHWPVHMFDWLD-UHFFFAOYSA-N
MW472.25 g/mol
LogP6.09
Rot. Bonds6

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

2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 21080623) has the molecular formula C19H14Cl2F3N5O2 and a molecular weight of 472.25 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID21080623
Molecular FormulaC19H14Cl2F3N5O2
Molecular Weight472.25 g/mol
Exact Mass471.05
IUPAC Name2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N5O2/c1-28(10-11-4-2-3-5-16(11)29(30)31)17-13(19(22,23)24)9-25-18(27-17)26-12-6-7-14(20)15(21)8-12/h2-9H,10H2,1H3,(H,25,26,27)
InChIKeyPBGHWPVHMFDWLD-UHFFFAOYSA-N
XLogP6.09
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.25
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
2-N-(3,4-dichlorophenyl)-4-N-(3-dimethylarsanylpropyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87311193
1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
CID 21080317
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
CID 21080390
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210800
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 21080586
3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
CID 21080611
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478078
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
N-[(2-chlorophenyl)methyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 15405297

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 21080623) is 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN(Cc1ccccc1[N+](=O)[O-])c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PBGHWPVHMFDWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N5O2/c1-28(10-11-4-2-3-5-16(11)29(30)31)17-13(19(22,23)24)9-25-18(27-17)26-12-6-7-14(20)15(21)8-12/h2-9H,10H2,1H3,(H,25,26,27).
What are the key properties of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 472.25 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 21080623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).