4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

C13H13F3N4O — CID 106770439

IUPAC4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(N)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O/c1-21-9-4-2-8(3-5-9)7-18-11-6-10(17)19-12(20-11)13(14,15)16/h2-6H,7H2,1H3,(H3,17,18,19,20)
InChIKeyZDYWVOYNRNRAIX-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.70
Rot. Bonds4

About 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106770439) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106770439
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(N)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O/c1-21-9-4-2-8(3-5-9)7-18-11-6-10(17)19-12(20-11)13(14,15)16/h2-6H,7H2,1H3,(H3,17,18,19,20)
InChIKeyZDYWVOYNRNRAIX-UHFFFAOYSA-N
XLogP2.70
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767088
4-N-(4-methoxyphenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769991
4-N-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
CID 177043715
4-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771771
6-[(4-methoxyphenyl)methylamino]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 174777830
4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771029
4-N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770518
4-N-(2-methoxypropyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106773341
4-N-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772704
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
4-N-(1,2-oxazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106424494
4-N-[2-(4-fluorophenyl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770416

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106770439) is 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is COc1ccc(CNc2cc(N)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is ZDYWVOYNRNRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-21-9-4-2-8(3-5-9)7-18-11-6-10(17)19-12(20-11)13(14,15)16/h2-6H,7H2,1H3,(H3,17,18,19,20).
What are the key properties of 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 298.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106770439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).