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

C33H32ClFN6O2S — CID 23395766

IUPACN-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)N(CCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C33H32ClFN6O2S/c1-39-18-25(17-37-39)16-28-20-41(33(38-32(28)43)44-22-24-4-12-30(35)13-5-24)21-31(42)40(15-14-36)19-23-2-6-26(7-3-23)27-8-10-29(34)11-9-27/h2-13,17-18,20H,14-16,19,21-22,36H2,1H3
InChIKeyFNUFKVJAONMVTK-UHFFFAOYSA-N
MW631.18 g/mol
LogP5.31
Rot. Bonds12

About 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

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 (PubChem CID 23395766) has the molecular formula C33H32ClFN6O2S and a molecular weight of 631.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
PubChem CID23395766
Molecular FormulaC33H32ClFN6O2S
Molecular Weight631.18 g/mol
Exact Mass630.20
IUPAC NameN-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)N(CCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C33H32ClFN6O2S/c1-39-18-25(17-37-39)16-28-20-41(33(38-32(28)43)44-22-24-4-12-30(35)13-5-24)21-31(42)40(15-14-36)19-23-2-6-26(7-3-23)27-8-10-29(34)11-9-27/h2-13,17-18,20H,14-16,19,21-22,36H2,1H3
InChIKeyFNUFKVJAONMVTK-UHFFFAOYSA-N
XLogP5.31
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Cc2cn(CC(=O)N(CCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of 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?
The InChIKey is FNUFKVJAONMVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN6O2S/c1-39-18-25(17-37-39)16-28-20-41(33(38-32(28)43)44-22-24-4-12-30(35)13-5-24)21-31(42)40(15-14-36)19-23-2-6-26(7-3-23)27-8-10-29(34)11-9-27/h2-13,17-18,20H,14-16,19,21-22,36H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 631.18 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23395766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).