4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine

C12H14F3N5 — CID 146558065

IUPAC4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine
SMILESC=N/C(=C(\C=C/C)c1cc(NC)nc(N)n1)C(F)(F)F
InChIInChI=1S/C12H14F3N5/c1-4-5-7(10(18-3)12(13,14)15)8-6-9(17-2)20-11(16)19-8/h4-6H,3H2,1-2H3,(H3,16,17,19,20)/b5-4-,10-7+
InChIKeyNURGXJQHPVGKBD-DOIONKORSA-N
MW285.27 g/mol
LogP2.65
Rot. Bonds4

About 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine

4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine (PubChem CID 146558065) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine
PubChem CID146558065
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine
SMILESC=N/C(=C(\C=C/C)c1cc(NC)nc(N)n1)C(F)(F)F
InChIInChI=1S/C12H14F3N5/c1-4-5-7(10(18-3)12(13,14)15)8-6-9(17-2)20-11(16)19-8/h4-6H,3H2,1-2H3,(H3,16,17,19,20)/b5-4-,10-7+
InChIKeyNURGXJQHPVGKBD-DOIONKORSA-N
XLogP2.65
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80817280
3-[[2-amino-6-(methylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
CID 106179284
6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine
CID 23358647
4-N-(2,4-dichlorophenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80759587
6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 90189586
2-[[2-amino-6-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855657
6-N-methyl-4-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 80791340
4-N-(3-chloro-5-fluorophenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 107371108
2-[[2-amino-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 80778887
4-N-(2-chloro-4-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755521
2-N,4-N-dimethylpyrimidine-2,4,6-triamine
CID 70500672
4-N-ethyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80769889

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine (CID 146558065) is 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine is C=N/C(=C(\C=C/C)c1cc(NC)nc(N)n1)C(F)(F)F.
What is the InChIKey of 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine?
The InChIKey is NURGXJQHPVGKBD-DOIONKORSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-4-5-7(10(18-3)12(13,14)15)8-6-9(17-2)20-11(16)19-8/h4-6H,3H2,1-2H3,(H3,16,17,19,20)/b5-4-,10-7+.
What are the key properties of 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine?
4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine has a molecular weight of 285.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-[(2E,4Z)-1,1,1-trifluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146558065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).