6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine

C24H30N6O — CID 3071370

IUPAC6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
SMILESC=CCNc1cc(N2CCN(CC3=Cc4ccccc4OC3)CC2)nc(NCC=C)n1
InChIInChI=1S/C24H30N6O/c1-3-9-25-22-16-23(28-24(27-22)26-10-4-2)30-13-11-29(12-14-30)17-19-15-20-7-5-6-8-21(20)31-18-19/h3-8,15-16H,1-2,9-14,17-18H2,(H2,25,26,27,28)
InChIKeyFGOLCJLHGVXEJQ-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.27
Rot. Bonds9

About 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine

6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine (PubChem CID 3071370) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
PubChem CID3071370
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
SMILESC=CCNc1cc(N2CCN(CC3=Cc4ccccc4OC3)CC2)nc(NCC=C)n1
InChIInChI=1S/C24H30N6O/c1-3-9-25-22-16-23(28-24(27-22)26-10-4-2)30-13-11-29(12-14-30)17-19-15-20-7-5-6-8-21(20)31-18-19/h3-8,15-16H,1-2,9-14,17-18H2,(H2,25,26,27,28)
InChIKeyFGOLCJLHGVXEJQ-UHFFFAOYSA-N
XLogP3.27
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine (CID 3071370) is 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine is C=CCNc1cc(N2CCN(CC3=Cc4ccccc4OC3)CC2)nc(NCC=C)n1.
What is the InChIKey of 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine?
The InChIKey is FGOLCJLHGVXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-3-9-25-22-16-23(28-24(27-22)26-10-4-2)30-13-11-29(12-14-30)17-19-15-20-7-5-6-8-21(20)31-18-19/h3-8,15-16H,1-2,9-14,17-18H2,(H2,25,26,27,28).
What are the key properties of 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine?
6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine has a molecular weight of 418.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 3071370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).