N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide

C34H38ClFN4O3S — CID 10211505

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CCO)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C34H38ClFN4O3S/c1-3-38(4-2)18-19-39(21-25-5-9-27(10-6-25)28-11-13-30(35)14-12-28)32(42)23-40-22-29(17-20-41)33(43)37-34(40)44-24-26-7-15-31(36)16-8-26/h5-16,22,41H,3-4,17-21,23-24H2,1-2H3
InChIKeyHEPLRQJBDDKDBQ-UHFFFAOYSA-N
MW637.22 g/mol
LogP5.90
Rot. Bonds15

About N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide (PubChem CID 10211505) has the molecular formula C34H38ClFN4O3S and a molecular weight of 637.22 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide
PubChem CID10211505
Molecular FormulaC34H38ClFN4O3S
Molecular Weight637.22 g/mol
Exact Mass636.23
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CCO)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C34H38ClFN4O3S/c1-3-38(4-2)18-19-39(21-25-5-9-27(10-6-25)28-11-13-30(35)14-12-28)32(42)23-40-22-29(17-20-41)33(43)37-34(40)44-24-26-7-15-31(36)16-8-26/h5-16,22,41H,3-4,17-21,23-24H2,1-2H3
InChIKeyHEPLRQJBDDKDBQ-UHFFFAOYSA-N
XLogP5.90
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.22
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
CID 10189403
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395801
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid
CID 69084977
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide
CID 71046428
N-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395766
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
CID 23135986
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 91309558
N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
CID 70948456
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
CID 69088129
N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395771
N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
CID 69037286

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide (CID 10211505) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CCO)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is HEPLRQJBDDKDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN4O3S/c1-3-38(4-2)18-19-39(21-25-5-9-27(10-6-25)28-11-13-30(35)14-12-28)32(42)23-40-22-29(17-20-41)33(43)37-34(40)44-24-26-7-15-31(36)16-8-26/h5-16,22,41H,3-4,17-21,23-24H2,1-2H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 637.22 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 10211505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).