6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine

C13H16ClN5 — CID 59879811

IUPAC6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Cl)c1nc(N)nc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C13H16ClN5/c1-8(14)11-17-12(15)19-13(18-11)16-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H3,15,16,17,18,19)/t8-,9-/m0/s1
InChIKeyWYYKTQIOAQHPRI-IUCAKERBSA-N
MW277.76 g/mol
LogP2.93
Rot. Bonds4

About 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine

6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 59879811) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
PubChem CID59879811
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Cl)c1nc(N)nc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C13H16ClN5/c1-8(14)11-17-12(15)19-13(18-11)16-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H3,15,16,17,18,19)/t8-,9-/m0/s1
InChIKeyWYYKTQIOAQHPRI-IUCAKERBSA-N
XLogP2.93
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-N,4-N-bis(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 3767089
4,6-difluoro-N-(1-phenylethyl)-1,3,5-triazin-2-amine
CID 19897292
6-bromo-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 116795404
4-N-(1-phenylethyl)pyrimidine-2,4,6-triamine
CID 80769538
6-chloro-2-N-(1-pyridin-3-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80781008
4-N-[1-(4-chlorophenyl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80802339
6-methyl-2-N-[1-(3-methylphenyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 22965390
2-N-[1-(4-chlorophenyl)ethyl]-6-[(Z)-prop-1-enyl]-1,3,5-triazine-2,4-diamine
CID 67614131
6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
6-(4-methylphenyl)sulfanyl-2-N,4-N-bis(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 5050817
6-(1-chloroethyl)-2-N-(2,2-difluoroethyl)-1,3,5-triazine-2,4-diamine
CID 130561101
4-chloro-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375668

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine (CID 59879811) is 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine is C[C@H](Cl)c1nc(N)nc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is WYYKTQIOAQHPRI-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-8(14)11-17-12(15)19-13(18-11)16-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H3,15,16,17,18,19)/t8-,9-/m0/s1.
What are the key properties of 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 277.76 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 59879811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).