5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine

C20H31N7 — CID 112960996

IUPAC5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
SMILESCCCN(CCC)c1nncc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C20H31N7/c1-4-10-27(11-5-2)20-23-19(16-21-24-20)22-17-6-8-18(9-7-17)26-14-12-25(3)13-15-26/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,23,24)
InChIKeyMBYBSODHDJTBER-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.99
Rot. Bonds8

About 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine

5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine (PubChem CID 112960996) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
PubChem CID112960996
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
SMILESCCCN(CCC)c1nncc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C20H31N7/c1-4-10-27(11-5-2)20-23-19(16-21-24-20)22-17-6-8-18(9-7-17)26-14-12-25(3)13-15-26/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,23,24)
InChIKeyMBYBSODHDJTBER-UHFFFAOYSA-N
XLogP2.99
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine (CID 112960996) is 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine is CCCN(CCC)c1nncc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MBYBSODHDJTBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-4-10-27(11-5-2)20-23-19(16-21-24-20)22-17-6-8-18(9-7-17)26-14-12-25(3)13-15-26/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,23,24).
What are the key properties of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine has a molecular weight of 369.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).