6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

C13H16ClN5 — CID 768158

IUPAC6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(Cl)nc(NC(C)C)n2)c1
InChIInChI=1S/C13H16ClN5/c1-8(2)15-12-17-11(14)18-13(19-12)16-10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H2,15,16,17,18,19)
InChIKeyKUNWWRHDNXYZAG-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.40
Rot. Bonds4

About 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 768158) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID768158
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(Cl)nc(NC(C)C)n2)c1
InChIInChI=1S/C13H16ClN5/c1-8(2)15-12-17-11(14)18-13(19-12)16-10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H2,15,16,17,18,19)
InChIKeyKUNWWRHDNXYZAG-UHFFFAOYSA-N
XLogP3.40
TPSA62.73 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 ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3-(trifluoromethyl)phenyl)-1,3,5-triazine-2,4-diamine
CID 704906
N-tert-Butyl-6-chloro-N'-phenyl-[1,3,5]triazine-2,4-diamine
CID 744423
Stk064997
CID 778562
6-(Chloromethyl)-N~2~-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 936364
6-chloro-N-isopropyl-N'-phenyl-1,3,5-triazine-2,4-diamine
CID 790766
6-chloro-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 840843
N-Allyl-6-chloro-N'-phenyl-[1,3,5]triazine-2,4-diamine
CID 3107858
4,6-Dichloro-N-(4-(1-methylethyl)phenyl)-1,3,5-triazin-2-amine
CID 3121122
2-[[4-(3-Methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 3146158
N2,N2-dimethyl-N4-(2-propylphenyl)-1,3,5-triazine-2,4,6-triamine hydrochloride
CID 71584599
2-[4-Chloro-6-(4-isopropyl-phenylamino)-[1,3,5]triazin-2-ylamino]-ethanol
CID 3129759
N-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 757465

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 768158) is 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(Cl)nc(NC(C)C)n2)c1.
What is the InChIKey of 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is KUNWWRHDNXYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-8(2)15-12-17-11(14)18-13(19-12)16-10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 277.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(3-methylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 768158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).