4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

C18H15ClF3N5 — CID 112919984

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C(F)(F)F)ccc2Cl)nc(NCc2ccncc2)n1
InChIInChI=1S/C18H15ClF3N5/c1-11-8-16(26-15-9-13(18(20,21)22)2-3-14(15)19)27-17(25-11)24-10-12-4-6-23-7-5-12/h2-9H,10H2,1H3,(H2,24,25,26,27)
InChIKeyQMEFHPCIPMKIOP-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.21
Rot. Bonds5

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112919984) has the molecular formula C18H15ClF3N5 and a molecular weight of 393.80 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112919984
Molecular FormulaC18H15ClF3N5
Molecular Weight393.80 g/mol
Exact Mass393.10
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C(F)(F)F)ccc2Cl)nc(NCc2ccncc2)n1
InChIInChI=1S/C18H15ClF3N5/c1-11-8-16(26-15-9-13(18(20,21)22)2-3-14(15)19)27-17(25-11)24-10-12-4-6-23-7-5-12/h2-9H,10H2,1H3,(H2,24,25,26,27)
InChIKeyQMEFHPCIPMKIOP-UHFFFAOYSA-N
XLogP5.21
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919954
4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112908993
6-methyl-2-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112919664
2-methyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 66478762
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919930
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
2-N-[(2-chlorophenyl)methyl]-6-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112917931
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919933
6-methyl-4-N-(4-propan-2-ylphenyl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919941
4-N-(2-chloro-5-methylphenyl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 107638886
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868173

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (CID 112919984) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2cc(C(F)(F)F)ccc2Cl)nc(NCc2ccncc2)n1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is QMEFHPCIPMKIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5/c1-11-8-16(26-15-9-13(18(20,21)22)2-3-14(15)19)27-17(25-11)24-10-12-4-6-23-7-5-12/h2-9H,10H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 393.80 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112919984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).