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

C31H35N5O5 — CID 11843010

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1
InChIInChI=1S/C31H35N5O5/c1-21-8-7-9-22(2)29(21)41-31(37)36(26-15-14-25(38-5)20-27(26)39-6)28-16-17-32-30(34-28)33-23-10-12-24(13-11-23)40-19-18-35(3)4/h7-17,20H,18-19H2,1-6H3,(H,32,33,34)
InChIKeyPRFGCHAHYIAXCL-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.13
Rot. Bonds11

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11843010) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID11843010
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1
InChIInChI=1S/C31H35N5O5/c1-21-8-7-9-22(2)29(21)41-31(37)36(26-15-14-25(38-5)20-27(26)39-6)28-16-17-32-30(34-28)33-23-10-12-24(13-11-23)40-19-18-35(3)4/h7-17,20H,18-19H2,1-6H3,(H,32,33,34)
InChIKeyPRFGCHAHYIAXCL-UHFFFAOYSA-N
XLogP6.13
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 11843010) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is PRFGCHAHYIAXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21-8-7-9-22(2)29(21)41-31(37)36(26-15-14-25(38-5)20-27(26)39-6)28-16-17-32-30(34-28)33-23-10-12-24(13-11-23)40-19-18-35(3)4/h7-17,20H,18-19H2,1-6H3,(H,32,33,34).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11843010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).