[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate

C35H42N6O5 — CID 91158378

IUPAC[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2nc(OC(=O)N(C)c3cc(OC)ccc3OC)cc(-c3cccc(C)c3C)n2)cc1
InChIInChI=1S/C35H42N6O5/c1-8-41(9-2)20-19-36-33(42)25-13-15-26(16-14-25)37-34-38-29(28-12-10-11-23(3)24(28)4)22-32(39-34)46-35(43)40(5)30-21-27(44-6)17-18-31(30)45-7/h10-18,21-22H,8-9,19-20H2,1-7H3,(H,36,42)(H,37,38,39)
InChIKeyFIIVLNAAPUZDLG-UHFFFAOYSA-N
MW626.76 g/mol
LogP6.23
Rot. Bonds13

About [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate

[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (PubChem CID 91158378) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
PubChem CID91158378
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2nc(OC(=O)N(C)c3cc(OC)ccc3OC)cc(-c3cccc(C)c3C)n2)cc1
InChIInChI=1S/C35H42N6O5/c1-8-41(9-2)20-19-36-33(42)25-13-15-26(16-14-25)37-34-38-29(28-12-10-11-23(3)24(28)4)22-32(39-34)46-35(43)40(5)30-21-27(44-6)17-18-31(30)45-7/h10-18,21-22H,8-9,19-20H2,1-7H3,(H,36,42)(H,37,38,39)
InChIKeyFIIVLNAAPUZDLG-UHFFFAOYSA-N
XLogP6.23
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91408195
[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate
CID 91041948
[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-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91075518
(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69059580
[6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91094780
N-[2-(diethylamino)ethyl]-4-[(2,5-dimethoxyphenyl)sulfonylamino]benzamide
CID 3585915
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate
CID 91213085
N-[3-(diethylamino)propyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796560
[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-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate
CID 87877841

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?
The IUPAC name of [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (CID 91158378) is [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?
The canonical SMILES for [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is CCN(CC)CCNC(=O)c1ccc(Nc2nc(OC(=O)N(C)c3cc(OC)ccc3OC)cc(-c3cccc(C)c3C)n2)cc1.
What is the InChIKey of [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?
The InChIKey is FIIVLNAAPUZDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-8-41(9-2)20-19-36-33(42)25-13-15-26(16-14-25)37-34-38-29(28-12-10-11-23(3)24(28)4)22-32(39-34)46-35(43)40(5)30-21-27(44-6)17-18-31(30)45-7/h10-18,21-22H,8-9,19-20H2,1-7H3,(H,36,42)(H,37,38,39).
What are the key properties of [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?
[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate has a molecular weight of 626.76 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 91158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).