[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid

C35H42N6O5 — CID 69204353

IUPAC[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid
SMILESCCN(CC)CCNC(=O)c1cccc(Nc2nccc(N(C(=O)O)C(c3cc(OC)ccc3OC)c3c(C)cccc3C)n2)c1
InChIInChI=1S/C35H42N6O5/c1-7-40(8-2)20-19-36-33(42)25-13-10-14-26(21-25)38-34-37-18-17-30(39-34)41(35(43)44)32(31-23(3)11-9-12-24(31)4)28-22-27(45-5)15-16-29(28)46-6/h9-18,21-22,32H,7-8,19-20H2,1-6H3,(H,36,42)(H,43,44)(H,37,38,39)
InChIKeyUCGUVNDDMYJBRX-UHFFFAOYSA-N
MW626.76 g/mol
LogP6.20
Rot. Bonds14

About [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid

[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid (PubChem CID 69204353) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid
PubChem CID69204353
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid
SMILESCCN(CC)CCNC(=O)c1cccc(Nc2nccc(N(C(=O)O)C(c3cc(OC)ccc3OC)c3c(C)cccc3C)n2)c1
InChIInChI=1S/C35H42N6O5/c1-7-40(8-2)20-19-36-33(42)25-13-10-14-26(21-25)38-34-37-18-17-30(39-34)41(35(43)44)32(31-23(3)11-9-12-24(31)4)28-22-27(45-5)15-16-29(28)46-6/h9-18,21-22,32H,7-8,19-20H2,1-6H3,(H,36,42)(H,43,44)(H,37,38,39)
InChIKeyUCGUVNDDMYJBRX-UHFFFAOYSA-N
XLogP6.20
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69204247
(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69063116
[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69204397
(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69065619
(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69059580
[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69204156
[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69204558
2-(3-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295051
[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91158378
N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331386
[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69201919
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid?
The IUPAC name of [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid (CID 69204353) is [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid.
What is the SMILES notation for [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid?
The canonical SMILES for [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid is CCN(CC)CCNC(=O)c1cccc(Nc2nccc(N(C(=O)O)C(c3cc(OC)ccc3OC)c3c(C)cccc3C)n2)c1.
What is the InChIKey of [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid?
The InChIKey is UCGUVNDDMYJBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-7-40(8-2)20-19-36-33(42)25-13-10-14-26(21-25)38-34-37-18-17-30(39-34)41(35(43)44)32(31-23(3)11-9-12-24(31)4)28-22-27(45-5)15-16-29(28)46-6/h9-18,21-22,32H,7-8,19-20H2,1-6H3,(H,36,42)(H,43,44)(H,37,38,39).
What are the key properties of [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid?
[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid has a molecular weight of 626.76 g/mol, XLogP of 6.20, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid is sourced from PubChem (CID 69204353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).