(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate

C32H37N5O4 — CID 69204790

IUPAC(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccccc1CCN(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCN(C)C)cc2)n1
InChIInChI=1S/C32H37N5O4/c1-23-9-8-10-24(2)30(23)41-32(38)37(20-18-25-11-6-7-12-28(25)39-5)29-17-19-33-31(35-29)34-26-13-15-27(16-14-26)40-22-21-36(3)4/h6-17,19H,18,20-22H2,1-5H3,(H,33,34,35)
InChIKeyXUZAADXTQIYIIM-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.03
Rot. Bonds12

About (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate

(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate (PubChem CID 69204790) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate
PubChem CID69204790
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccccc1CCN(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCN(C)C)cc2)n1
InChIInChI=1S/C32H37N5O4/c1-23-9-8-10-24(2)30(23)41-32(38)37(20-18-25-11-6-7-12-28(25)39-5)29-17-19-33-31(35-29)34-26-13-15-27(16-14-26)40-22-21-36(3)4/h6-17,19H,18,20-22H2,1-5H3,(H,33,34,35)
InChIKeyXUZAADXTQIYIIM-UHFFFAOYSA-N
XLogP6.03
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69203486
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69202618
(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 87732969
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 69202733
(2,6-dimethylphenyl) N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 69069401
[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid
CID 154456164
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate
CID 69204658
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
CID 91555994
(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate
CID 69204311
(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69059580
(2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 91425075

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate (CID 69204790) is (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate is COc1ccccc1CCN(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCN(C)C)cc2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate?
The InChIKey is XUZAADXTQIYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-23-9-8-10-24(2)30(23)41-32(38)37(20-18-25-11-6-7-12-28(25)39-5)29-17-19-33-31(35-29)34-26-13-15-27(16-14-26)40-22-21-36(3)4/h6-17,19H,18,20-22H2,1-5H3,(H,33,34,35).
What are the key properties of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate?
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 69204790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).