(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C35H41N5O8 — CID 11843012

IUPAC(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
InChIInChI=1S/C35H41N5O8/c1-23-8-7-9-24(2)32(23)48-35(41)40(27-11-10-26(42-3)22-28(27)43-4)31-12-13-36-34(38-31)37-25-20-29(44-5)33(30(21-25)45-6)47-19-16-39-14-17-46-18-15-39/h7-13,20-22H,14-19H2,1-6H3,(H,36,37,38)
InChIKeyGWYGTWXYFRMPAH-UHFFFAOYSA-N
MW659.74 g/mol
LogP5.92
Rot. Bonds13

About (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 11843012) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
PubChem CID11843012
Molecular FormulaC35H41N5O8
Molecular Weight659.74 g/mol
Exact Mass659.30
IUPAC Name(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
InChIInChI=1S/C35H41N5O8/c1-23-8-7-9-24(2)32(23)48-35(41)40(27-11-10-26(42-3)22-28(27)43-4)31-12-13-36-34(38-31)37-25-20-29(44-5)33(30(21-25)45-6)47-19-16-39-14-17-46-18-15-39/h7-13,20-22H,14-19H2,1-6H3,(H,36,37,38)
InChIKeyGWYGTWXYFRMPAH-UHFFFAOYSA-N
XLogP5.92
TPSA125.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 11843012) is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
The InChIKey is GWYGTWXYFRMPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-23-8-7-9-24(2)32(23)48-35(41)40(27-11-10-26(42-3)22-28(27)43-4)31-12-13-36-34(38-31)37-25-20-29(44-5)33(30(21-25)45-6)47-19-16-39-14-17-46-18-15-39/h7-13,20-22H,14-19H2,1-6H3,(H,36,37,38).
What are the key properties of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 659.74 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11843012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).