(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate

C32H37N5O3 — CID 69204658

IUPAC(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate
SMILESCc1cccc(C)c1OC(=O)N(CC(Cc1ccccc1)Nc1ccc(OCCN(C)C)cc1)c1ccncn1
InChIInChI=1S/C32H37N5O3/c1-24-9-8-10-25(2)31(24)40-32(38)37(30-17-18-33-23-34-30)22-28(21-26-11-6-5-7-12-26)35-27-13-15-29(16-14-27)39-20-19-36(3)4/h5-18,23,28,35H,19-22H2,1-4H3
InChIKeyPCQAYAHFKQRWKI-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.76
Rot. Bonds12

About (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate

(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate (PubChem CID 69204658) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate
PubChem CID69204658
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate
SMILESCc1cccc(C)c1OC(=O)N(CC(Cc1ccccc1)Nc1ccc(OCCN(C)C)cc1)c1ccncn1
InChIInChI=1S/C32H37N5O3/c1-24-9-8-10-25(2)31(24)40-32(38)37(30-17-18-33-23-34-30)22-28(21-26-11-6-5-7-12-26)35-27-13-15-29(16-14-27)39-20-19-36(3)4/h5-18,23,28,35H,19-22H2,1-4H3
InChIKeyPCQAYAHFKQRWKI-UHFFFAOYSA-N
XLogP5.76
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate
CID 69204790
N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]benzamide;hydrochloride
CID 74956431
(2,6-dimethylphenyl) N-[2-[2-(4-aminophenoxy)ethyl-methylamino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 87732969
1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-pyrimidin-4-ylurea
CID 23349868
4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146184524
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(methoxymethyl)benzamide
CID 87006893
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentanamide
CID 87006868
[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
CID 91555994
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxyphenyl)-3,3-diphenylprop-2-enamide
CID 42603085
3-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylpropanamide
CID 119844203

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate (CID 69204658) is (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate is Cc1cccc(C)c1OC(=O)N(CC(Cc1ccccc1)Nc1ccc(OCCN(C)C)cc1)c1ccncn1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate?
The InChIKey is PCQAYAHFKQRWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-24-9-8-10-25(2)31(24)40-32(38)37(30-17-18-33-23-34-30)22-28(21-26-11-6-5-7-12-26)35-27-13-15-29(16-14-27)39-20-19-36(3)4/h5-18,23,28,35H,19-22H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate?
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate has a molecular weight of 539.68 g/mol, XLogP of 5.76, 12 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]-3-phenylpropyl]-N-pyrimidin-4-ylcarbamate is sourced from PubChem (CID 69204658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).