2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C15H17F3N6O — CID 174320128

IUPAC2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC/N=C/c1c(Nc2ncc(C(F)(F)F)c(NC)n2)ccc(OC)c1N
InChIInChI=1S/C15H17F3N6O/c1-20-6-8-10(4-5-11(25-3)12(8)19)23-14-22-7-9(15(16,17)18)13(21-2)24-14/h4-7H,19H2,1-3H3,(H2,21,22,23,24)/b20-6+
InChIKeyQYKVSTVIOICVHU-CGOBSMCZSA-N
MW354.34 g/mol
LogP2.92
Rot. Bonds5

About 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174320128) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174320128
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC/N=C/c1c(Nc2ncc(C(F)(F)F)c(NC)n2)ccc(OC)c1N
InChIInChI=1S/C15H17F3N6O/c1-20-6-8-10(4-5-11(25-3)12(8)19)23-14-22-7-9(15(16,17)18)13(21-2)24-14/h4-7H,19H2,1-3H3,(H2,21,22,23,24)/b20-6+
InChIKeyQYKVSTVIOICVHU-CGOBSMCZSA-N
XLogP2.92
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-amino-2-methyl-4-[(Z)-pent-1-enyl]phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321508
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide
CID 154034222
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide
CID 126496782
2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 126536023
[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
CID 159983616
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134342296
[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 71581814

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174320128) is 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is C/N=C/c1c(Nc2ncc(C(F)(F)F)c(NC)n2)ccc(OC)c1N.
What is the InChIKey of 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QYKVSTVIOICVHU-CGOBSMCZSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-20-6-8-10(4-5-11(25-3)12(8)19)23-14-22-7-9(15(16,17)18)13(21-2)24-14/h4-7H,19H2,1-3H3,(H2,21,22,23,24)/b20-6+.
What are the key properties of 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 354.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174320128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).