4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine

C18H16F3N5 — CID 112861914

IUPAC4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCN(CCc1ccncc1)c1cc(Nc2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C18H16F3N5/c1-26(9-6-12-4-7-22-8-5-12)16-10-15(23-11-24-16)25-14-3-2-13(19)17(20)18(14)21/h2-5,7-8,10-11H,6,9H2,1H3,(H,23,24,25)
InChIKeyJLCXRRKLMFKFNA-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.71
Rot. Bonds6

About 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine

4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 112861914) has the molecular formula C18H16F3N5 and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID112861914
Molecular FormulaC18H16F3N5
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCN(CCc1ccncc1)c1cc(Nc2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C18H16F3N5/c1-26(9-6-12-4-7-22-8-5-12)16-10-15(23-11-24-16)25-14-3-2-13(19)17(20)18(14)21/h2-5,7-8,10-11H,6,9H2,1H3,(H,23,24,25)
InChIKeyJLCXRRKLMFKFNA-UHFFFAOYSA-N
XLogP3.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-N-(2,3-dichlorophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861905
4-N-methyl-6-N-(4-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861821
6-N-(2-methoxy-5-methylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861862
4-N,4-N-dipropyl-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112864554
6-N-tert-butyl-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861806
6-N-(2,6-diethylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861838
6-N-(4-methoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861859
6-N-[2-(2-fluorophenyl)ethyl]-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861272
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861907
4-N-methyl-6-N-[(4-methylphenyl)methyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112859168
4-N-methyl-6-N-(3-phenylpropyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861804
N-methyl-N-(2-pyridin-4-ylethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 154882630

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine (CID 112861914) is 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine is CN(CCc1ccncc1)c1cc(Nc2ccc(F)c(F)c2F)ncn1.
What is the InChIKey of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is JLCXRRKLMFKFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5/c1-26(9-6-12-4-7-22-8-5-12)16-10-15(23-11-24-16)25-14-3-2-13(19)17(20)18(14)21/h2-5,7-8,10-11H,6,9H2,1H3,(H,23,24,25).
What are the key properties of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 359.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112861914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).