4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

C19H28N6O2 — CID 22541609

IUPAC4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc(CCNc2ncnc(N3CCN(C)CC3)c2N)cc1OC
InChIInChI=1S/C19H28N6O2/c1-24-8-10-25(11-9-24)19-17(20)18(22-13-23-19)21-7-6-14-4-5-15(26-2)16(12-14)27-3/h4-5,12-13H,6-11,20H2,1-3H3,(H,21,22,23)
InChIKeyOYSQBSXDXGCBJQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.48
Rot. Bonds7

About 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22541609) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID22541609
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc(CCNc2ncnc(N3CCN(C)CC3)c2N)cc1OC
InChIInChI=1S/C19H28N6O2/c1-24-8-10-25(11-9-24)19-17(20)18(22-13-23-19)21-7-6-14-4-5-15(26-2)16(12-14)27-3/h4-5,12-13H,6-11,20H2,1-3H3,(H,21,22,23)
InChIKeyOYSQBSXDXGCBJQ-UHFFFAOYSA-N
XLogP1.48
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
CID 22541749
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
4-N-(3-methylbutyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138287
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539473
6-(4-methylpiperazin-1-yl)-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5-diamine
CID 19138308
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-2,3-diamine;hydrochloride
CID 71627680

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 22541609) is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is COc1ccc(CCNc2ncnc(N3CCN(C)CC3)c2N)cc1OC.
What is the InChIKey of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is OYSQBSXDXGCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-24-8-10-25(11-9-24)19-17(20)18(22-13-23-19)21-7-6-14-4-5-15(26-2)16(12-14)27-3/h4-5,12-13H,6-11,20H2,1-3H3,(H,21,22,23).
What are the key properties of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 372.47 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22541609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).