4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C17H24N6O — CID 46228113

IUPAC4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIInChI=1S/C17H24N6O/c1-22-7-9-23(10-8-22)16-11-15(20-17(18)21-16)19-12-13-3-5-14(24-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H3,18,19,20,21)
InChIKeyLAXVFXWUGSEDSP-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.43
Rot. Bonds5

About 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 46228113) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID46228113
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIInChI=1S/C17H24N6O/c1-22-7-9-23(10-8-22)16-11-15(20-17(18)21-16)19-12-13-3-5-14(24-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H3,18,19,20,21)
InChIKeyLAXVFXWUGSEDSP-UHFFFAOYSA-N
XLogP1.43
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 46228113) is 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is COc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1.
What is the InChIKey of 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is LAXVFXWUGSEDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-22-7-9-23(10-8-22)16-11-15(20-17(18)21-16)19-12-13-3-5-14(24-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 328.42 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46228113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).