(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate

C31H35N5O5 — CID 87732969

IUPAC(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(N(C)CCOc3ccc(N)cc3)n2)c1
InChIInChI=1S/C31H35N5O5/c1-21-7-6-8-22(2)29(21)41-31(37)36(20-23-19-26(38-4)13-14-27(23)39-5)28-15-16-33-30(34-28)35(3)17-18-40-25-11-9-24(32)10-12-25/h6-16,19H,17-18,20,32H2,1-5H3
InChIKeyIUGANWXCVFFVSK-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.41
Rot. Bonds11

About (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate

(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate (PubChem CID 87732969) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
PubChem CID87732969
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(N(C)CCOc3ccc(N)cc3)n2)c1
InChIInChI=1S/C31H35N5O5/c1-21-7-6-8-22(2)29(21)41-31(37)36(20-23-19-26(38-4)13-14-27(23)39-5)28-15-16-33-30(34-28)35(3)17-18-40-25-11-9-24(32)10-12-25/h6-16,19H,17-18,20,32H2,1-5H3
InChIKeyIUGANWXCVFFVSK-UHFFFAOYSA-N
XLogP5.41
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate
CID 69204790
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69203486
(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
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
5-amino-N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethylbenzamide;hydrochloride
CID 120618208
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
2-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-N-methylpyrimidin-4-amine
CID 133304164
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate
CID 139471893
(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69065619
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate
CID 69204658

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate (CID 87732969) is (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate is COc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(N(C)CCOc3ccc(N)cc3)n2)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?
The InChIKey is IUGANWXCVFFVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21-7-6-8-22(2)29(21)41-31(37)36(20-23-19-26(38-4)13-14-27(23)39-5)28-15-16-33-30(34-28)35(3)17-18-40-25-11-9-24(32)10-12-25/h6-16,19H,17-18,20,32H2,1-5H3.
What are the key properties of (2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?
(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 5.41, 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-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 87732969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).