2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine

C20H31N9 — CID 86816276

IUPAC2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)n(CCCNc2nc(C)nc(NCCCn3nc(C)cc3C)n2)n1
InChIInChI=1S/C20H31N9/c1-14-12-16(3)28(26-14)10-6-8-21-19-23-18(5)24-20(25-19)22-9-7-11-29-17(4)13-15(2)27-29/h12-13H,6-11H2,1-5H3,(H2,21,22,23,24,25)
InChIKeyVBROCIVZPOJTDE-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.81
Rot. Bonds10

About 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 86816276) has the molecular formula C20H31N9 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID86816276
Molecular FormulaC20H31N9
Molecular Weight397.53 g/mol
Exact Mass397.27
IUPAC Name2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)n(CCCNc2nc(C)nc(NCCCn3nc(C)cc3C)n2)n1
InChIInChI=1S/C20H31N9/c1-14-12-16(3)28(26-14)10-6-8-21-19-23-18(5)24-20(25-19)22-9-7-11-29-17(4)13-15(2)27-29/h12-13H,6-11H2,1-5H3,(H2,21,22,23,24,25)
InChIKeyVBROCIVZPOJTDE-UHFFFAOYSA-N
XLogP2.81
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 114542225
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
CID 107548151
3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,6-dimethylpyrazin-2-amine
CID 114539015
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 114542222
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-propan-2-yloxypyrimidin-2-amine
CID 114537660
6-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-2,3,6-triamine
CID 114536169
3,5-dichloro-6-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-N-methylpyridine-2,6-diamine
CID 102760138
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]hydroxylamine
CID 122626197
N-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)pentan-1-amine
CID 62449266
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1-(2-methylpropyl)imidazol-2-amine
CID 106581880
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44824469

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine (CID 86816276) is 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine is Cc1cc(C)n(CCCNc2nc(C)nc(NCCCn3nc(C)cc3C)n2)n1.
What is the InChIKey of 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VBROCIVZPOJTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N9/c1-14-12-16(3)28(26-14)10-6-8-21-19-23-18(5)24-20(25-19)22-9-7-11-29-17(4)13-15(2)27-29/h12-13H,6-11H2,1-5H3,(H2,21,22,23,24,25).
What are the key properties of 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 397.53 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86816276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).