5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine

C15H14F3N5O — CID 176553328

IUPAC5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine
SMILES[H]/N=C/c1c(Nc2ncc(C(F)(F)F)c(C)n2)ccc2c1NCCO2
InChIInChI=1S/C15H14F3N5O/c1-8-10(15(16,17)18)7-21-14(22-8)23-11-2-3-12-13(9(11)6-19)20-4-5-24-12/h2-3,6-7,19-20H,4-5H2,1H3,(H,21,22,23)/b19-6+
InChIKeyIRFWNEZDVUYWMQ-KPSZGOFPSA-N
MW337.31 g/mol
LogP3.35
Rot. Bonds3

About 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine

5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine (PubChem CID 176553328) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine
PubChem CID176553328
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine
SMILES[H]/N=C/c1c(Nc2ncc(C(F)(F)F)c(C)n2)ccc2c1NCCO2
InChIInChI=1S/C15H14F3N5O/c1-8-10(15(16,17)18)7-21-14(22-8)23-11-2-3-12-13(9(11)6-19)20-4-5-24-12/h2-3,6-7,19-20H,4-5H2,1H3,(H,21,22,23)/b19-6+
InChIKeyIRFWNEZDVUYWMQ-KPSZGOFPSA-N
XLogP3.35
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318902
4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321332
4-methyl-N-[(E)-prop-1-enyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 143993288
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321388
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318357
4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318724
4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine
CID 89383731
2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium
CID 176553295
(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 174321800
4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59405748
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
6-fluoro-2-N-(2-methoxy-6-methyl-3-pyridinyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514656

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine?
The IUPAC name of 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine (CID 176553328) is 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine?
The canonical SMILES for 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine is [H]/N=C/c1c(Nc2ncc(C(F)(F)F)c(C)n2)ccc2c1NCCO2.
What is the InChIKey of 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine?
The InChIKey is IRFWNEZDVUYWMQ-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H14F3N5O/c1-8-10(15(16,17)18)7-21-14(22-8)23-11-2-3-12-13(9(11)6-19)20-4-5-24-12/h2-3,6-7,19-20H,4-5H2,1H3,(H,21,22,23)/b19-6+.
What are the key properties of 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine?
5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine has a molecular weight of 337.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 176553328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).