5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine

C21H32N6O3 — CID 12752271

IUPAC5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
InChIKeyXGRCXXKTIOPAEE-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.27
Rot. Bonds9

About 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 12752271) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID12752271
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
InChIKeyXGRCXXKTIOPAEE-UHFFFAOYSA-N
XLogP1.27
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 12752271) is 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1.
What is the InChIKey of 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XGRCXXKTIOPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 416.53 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 12752271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).