(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C37H48N6O7+2 — CID 24916910

IUPAC(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1
InChIInChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)/p+2
InChIKeyVSJXTUFWPAOYLC-UHFFFAOYSA-P
MW688.83 g/mol
LogP3.39
Rot. Bonds14

About (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 24916910) has the molecular formula C37H48N6O7+2 and a molecular weight of 688.83 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
PubChem CID24916910
Molecular FormulaC37H48N6O7+2
Molecular Weight688.83 g/mol
Exact Mass688.36
IUPAC Name(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1
InChIInChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)/p+2
InChIKeyVSJXTUFWPAOYLC-UHFFFAOYSA-P
XLogP3.39
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 24916910) is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
The InChIKey is VSJXTUFWPAOYLC-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)/p+2.
What are the key properties of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 688.83 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 24916910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).