2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C14H14Cl2F3N5 — CID 67210283

IUPAC2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H14Cl2F3N5/c1-20-4-5-21-12-9(14(17,18)19)7-22-13(24-12)23-8-2-3-10(15)11(16)6-8/h2-3,6-7,20H,4-5H2,1H3,(H2,21,22,23,24)
InChIKeyAJJLJQNAKMHALI-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.18
Rot. Bonds6

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

2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 67210283) has the molecular formula C14H14Cl2F3N5 and a molecular weight of 380.20 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID67210283
Molecular FormulaC14H14Cl2F3N5
Molecular Weight380.20 g/mol
Exact Mass379.06
IUPAC Name2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H14Cl2F3N5/c1-20-4-5-21-12-9(14(17,18)19)7-22-13(24-12)23-8-2-3-10(15)11(16)6-8/h2-3,6-7,20H,4-5H2,1H3,(H2,21,22,23,24)
InChIKeyAJJLJQNAKMHALI-UHFFFAOYSA-N
XLogP4.18
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
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
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203977
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 21080586

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 67210283) is 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is AJJLJQNAKMHALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3N5/c1-20-4-5-21-12-9(14(17,18)19)7-22-13(24-12)23-8-2-3-10(15)11(16)6-8/h2-3,6-7,20H,4-5H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 380.20 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67210283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).