N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide

C37H36FN3O6 — CID 59688020

IUPACN-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(COc2nc(-c3ccc(C)cc3)nc(C(=O)N(CCO)Cc3ccc(F)cc3)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36FN3O6/c1-25-4-12-29(13-5-25)35-39-33(37(43)41(20-21-42)22-26-6-14-30(38)15-7-26)34(46-23-27-8-16-31(44-2)17-9-27)36(40-35)47-24-28-10-18-32(45-3)19-11-28/h4-19,42H,20-24H2,1-3H3
InChIKeyKPLSEOXIBDIXBT-UHFFFAOYSA-N
MW637.71 g/mol
LogP6.40
Rot. Bonds14

About N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 59688020) has the molecular formula C37H36FN3O6 and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide
PubChem CID59688020
Molecular FormulaC37H36FN3O6
Molecular Weight637.71 g/mol
Exact Mass637.26
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(COc2nc(-c3ccc(C)cc3)nc(C(=O)N(CCO)Cc3ccc(F)cc3)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36FN3O6/c1-25-4-12-29(13-5-25)35-39-33(37(43)41(20-21-42)22-26-6-14-30(38)15-7-26)34(46-23-27-8-16-31(44-2)17-9-27)36(40-35)47-24-28-10-18-32(45-3)19-11-28/h4-19,42H,20-24H2,1-3H3
InChIKeyKPLSEOXIBDIXBT-UHFFFAOYSA-N
XLogP6.40
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate
CID 59688050
2-(4-fluorophenyl)-4,5-dimethyl-6-[(4-methylphenyl)methoxy]pyrimidine
CID 95922976
N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3-(methoxymethyl)-4-phenylmethoxypyridine-2-carboxamide
CID 143248040
N-[2-[acetyl-[(4-fluorophenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113054653
(5S,7R)-N-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146101797
N-ethyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylbenzamide
CID 75422754
N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-methylpyridine-2-carboxamide
CID 131912051
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 42248306
N-(2-hydroxyethyl)-4-methoxy-N-(2-methoxyethyl)benzamide
CID 113339829
4-[(3-fluoro-4-methoxyphenyl)methoxy]-2-(4-fluorophenyl)-5,6-dimethylpyrimidine
CID 95922989
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-1H-indazole-3-carboxamide
CID 78866013
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide (CID 59688020) is N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide is COc1ccc(COc2nc(-c3ccc(C)cc3)nc(C(=O)N(CCO)Cc3ccc(F)cc3)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is KPLSEOXIBDIXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O6/c1-25-4-12-29(13-5-25)35-39-33(37(43)41(20-21-42)22-26-6-14-30(38)15-7-26)34(46-23-27-8-16-31(44-2)17-9-27)36(40-35)47-24-28-10-18-32(45-3)19-11-28/h4-19,42H,20-24H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 637.71 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).