ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

C30H36N6O2 — CID 71472438

IUPACethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CNc3ncc(C#N)c(NCC4CCC(CN)CC4)n3)c2C)c1
InChIInChI=1S/C30H36N6O2/c1-3-38-29(37)24-7-4-6-23(14-24)27-9-5-8-25(20(27)2)18-34-30-35-19-26(16-32)28(36-30)33-17-22-12-10-21(15-31)11-13-22/h4-9,14,19,21-22H,3,10-13,15,17-18,31H2,1-2H3,(H2,33,34,35,36)
InChIKeyLVZWBBTUFWVYDB-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.29
Rot. Bonds10

About ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (PubChem CID 71472438) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
PubChem CID71472438
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Nameethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CNc3ncc(C#N)c(NCC4CCC(CN)CC4)n3)c2C)c1
InChIInChI=1S/C30H36N6O2/c1-3-38-29(37)24-7-4-6-23(14-24)27-9-5-8-25(20(27)2)18-34-30-35-19-26(16-32)28(36-30)33-17-22-12-10-21(15-31)11-13-22/h4-9,14,19,21-22H,3,10-13,15,17-18,31H2,1-2H3,(H2,33,34,35,36)
InChIKeyLVZWBBTUFWVYDB-UHFFFAOYSA-N
XLogP5.29
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
The IUPAC name of ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (CID 71472438) is ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
The canonical SMILES for ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(CNc3ncc(C#N)c(NCC4CCC(CN)CC4)n3)c2C)c1.
What is the InChIKey of ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
The InChIKey is LVZWBBTUFWVYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-3-38-29(37)24-7-4-6-23(14-24)27-9-5-8-25(20(27)2)18-34-30-35-19-26(16-32)28(36-30)33-17-22-12-10-21(15-31)11-13-22/h4-9,14,19,21-22H,3,10-13,15,17-18,31H2,1-2H3,(H2,33,34,35,36).
What are the key properties of ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate has a molecular weight of 512.66 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-cyanopyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is sourced from PubChem (CID 71472438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).