3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine

C15H19FN6 — CID 141386309

IUPAC3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESN[C@H]1CCCC[C@H]1Nc1nncc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN6/c16-10-5-7-11(8-6-10)19-14-9-18-22-15(21-14)20-13-4-2-1-3-12(13)17/h5-9,12-13H,1-4,17H2,(H2,19,20,21,22)/t12-,13+/m0/s1
InChIKeyVUVCCDJOESZJQI-QWHCGFSZSA-N
MW302.36 g/mol
LogP2.44
Rot. Bonds4

About 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 141386309) has the molecular formula C15H19FN6 and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID141386309
Molecular FormulaC15H19FN6
Molecular Weight302.36 g/mol
Exact Mass302.17
IUPAC Name3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESN[C@H]1CCCC[C@H]1Nc1nncc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN6/c16-10-5-7-11(8-6-10)19-14-9-18-22-15(21-14)20-13-4-2-1-3-12(13)17/h5-9,12-13H,1-4,17H2,(H2,19,20,21,22)/t12-,13+/m0/s1
InChIKeyVUVCCDJOESZJQI-QWHCGFSZSA-N
XLogP2.44
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 141386309) is 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine is N[C@H]1CCCC[C@H]1Nc1nncc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VUVCCDJOESZJQI-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19FN6/c16-10-5-7-11(8-6-10)19-14-9-18-22-15(21-14)20-13-4-2-1-3-12(13)17/h5-9,12-13H,1-4,17H2,(H2,19,20,21,22)/t12-,13+/m0/s1.
What are the key properties of 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 302.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 141386309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).