6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine

C16H22N6 — CID 900594

IUPAC6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H22N6/c17-15-19-14(12-22-10-6-1-2-7-11-22)20-16(21-15)18-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H3,17,18,19,20,21)
InChIKeyFPWCSKYRBFILLH-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.57
Rot. Bonds4

About 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 900594) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID900594
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H22N6/c17-15-19-14(12-22-10-6-1-2-7-11-22)20-16(21-15)18-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H3,17,18,19,20,21)
InChIKeyFPWCSKYRBFILLH-UHFFFAOYSA-N
XLogP2.57
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(chloromethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 34942
N-Phenyl-6-trifluoromethyl-[1,3,5]triazine-2,4-diamine
CID 9714
s-Triazine, 2-amino-4-anilino-6-methyl-
CID 23908
4-Amino-6-(diphenylamino)-1,3,5-triazine-2-carbonitrile
CID 712283
4,6-Bis[ethyl(phenyl)amino]-1,3,5-triazine-2-carbonitrile
CID 1505285
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate
CID 1318896
2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 666466
4-(Ethylamino)-6-(phenylamino)-1,3,5-triazine-2-carbonitrile
CID 778602
(4-Chloro-6-piperidyl(1,3,5-triazin-2-yl))phenylamine
CID 836972
N,N,N',N'-Tetramethyl-N''-phenyl-[1,3,5]triazine-2,4,6-triamine
CID 1090715
4-(Phenylamino)-6-(propylamino)-1,3,5-triazine-2-carbonitrile
CID 44459954
4-(Isobutylamino)-6-(phenylamino)-1,3,5-triazine-2-carbonitrile
CID 44459957

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 900594) is 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FPWCSKYRBFILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c17-15-19-14(12-22-10-6-1-2-7-11-22)20-16(21-15)18-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H3,17,18,19,20,21).
What are the key properties of 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 298.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 900594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).