[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate

C36H43N5O4 — CID 91213085

IUPAC[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate
SMILESCCc1cc(OC)ccc1NC(=O)Oc1cc(-c2cccc(C)c2C)nc(Nc2ccc(OCCCN3CCCCC3)cc2)n1
InChIInChI=1S/C36H43N5O4/c1-5-27-23-30(43-4)17-18-32(27)39-36(42)45-34-24-33(31-12-9-11-25(2)26(31)3)38-35(40-34)37-28-13-15-29(16-14-28)44-22-10-21-41-19-7-6-8-20-41/h9,11-18,23-24H,5-8,10,19-22H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeyGHVIVPLHRIANNP-UHFFFAOYSA-N
MW609.77 g/mol
LogP7.94
Rot. Bonds12

About [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate

[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate (PubChem CID 91213085) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate
PubChem CID91213085
Molecular FormulaC36H43N5O4
Molecular Weight609.77 g/mol
Exact Mass609.33
IUPAC Name[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate
SMILESCCc1cc(OC)ccc1NC(=O)Oc1cc(-c2cccc(C)c2C)nc(Nc2ccc(OCCCN3CCCCC3)cc2)n1
InChIInChI=1S/C36H43N5O4/c1-5-27-23-30(43-4)17-18-32(27)39-36(42)45-34-24-33(31-12-9-11-25(2)26(31)3)38-35(40-34)37-28-13-15-29(16-14-28)44-22-10-21-41-19-7-6-8-20-41/h9,11-18,23-24H,5-8,10,19-22H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeyGHVIVPLHRIANNP-UHFFFAOYSA-N
XLogP7.94
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate
CID 91410754
[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 91061643
[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate
CID 91067759
[6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91094780
[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate
CID 91472261
[2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 90713494
[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate
CID 91614764
[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate
CID 91510457
[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 91075162
[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91158378
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate?
The IUPAC name of [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate (CID 91213085) is [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate.
What is the SMILES notation for [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate?
The canonical SMILES for [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate is CCc1cc(OC)ccc1NC(=O)Oc1cc(-c2cccc(C)c2C)nc(Nc2ccc(OCCCN3CCCCC3)cc2)n1.
What is the InChIKey of [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate?
The InChIKey is GHVIVPLHRIANNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-5-27-23-30(43-4)17-18-32(27)39-36(42)45-34-24-33(31-12-9-11-25(2)26(31)3)38-35(40-34)37-28-13-15-29(16-14-28)44-22-10-21-41-19-7-6-8-20-41/h9,11-18,23-24H,5-8,10,19-22H2,1-4H3,(H,39,42)(H,37,38,40).
What are the key properties of [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate?
[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate has a molecular weight of 609.77 g/mol, XLogP of 7.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate is sourced from PubChem (CID 91213085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).