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

C31H35N5O3 — CID 69203486

IUPAC(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCc1cccc(C)c1OC(=O)N(CCc1ccccc1)c1ccnc(Nc2ccc(OCCN(C)C)cc2)n1
InChIInChI=1S/C31H35N5O3/c1-23-9-8-10-24(2)29(23)39-31(37)36(20-18-25-11-6-5-7-12-25)28-17-19-32-30(34-28)33-26-13-15-27(16-14-26)38-22-21-35(3)4/h5-17,19H,18,20-22H2,1-4H3,(H,32,33,34)
InChIKeyAXNGLRVYCIWHMD-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.03
Rot. Bonds11

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

(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (PubChem CID 69203486) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
PubChem CID69203486
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCc1cccc(C)c1OC(=O)N(CCc1ccccc1)c1ccnc(Nc2ccc(OCCN(C)C)cc2)n1
InChIInChI=1S/C31H35N5O3/c1-23-9-8-10-24(2)29(23)39-31(37)36(20-18-25-11-6-5-7-12-25)28-17-19-32-30(34-28)33-26-13-15-27(16-14-26)38-22-21-35(3)4/h5-17,19H,18,20-22H2,1-4H3,(H,32,33,34)
InChIKeyAXNGLRVYCIWHMD-UHFFFAOYSA-N
XLogP6.03
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[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-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate
CID 69204658
[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid
CID 154456164
4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146184524
2-N-(4-phenylmethoxyphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901232
(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-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
CID 69064925
[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
CID 91555994
(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
(2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 90835577
2-(2,6-dimethylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130083

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (CID 69203486) is (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is Cc1cccc(C)c1OC(=O)N(CCc1ccccc1)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-phenylethyl)carbamate?
The InChIKey is AXNGLRVYCIWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-23-9-8-10-24(2)29(23)39-31(37)36(20-18-25-11-6-5-7-12-25)28-17-19-32-30(34-28)33-26-13-15-27(16-14-26)38-22-21-35(3)4/h5-17,19H,18,20-22H2,1-4H3,(H,32,33,34).
What are the key properties of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 525.65 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylethyl)carbamate is sourced from PubChem (CID 69203486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).