N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide

C32H44FN5O3S — CID 18540820

IUPACN-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
SMILESCCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H44FN5O3S/c1-4-5-6-7-8-9-10-11-12-13-18-37(2)29(39)23-38-22-27(19-26-20-34-31(41-3)35-21-26)30(40)36-32(38)42-24-25-14-16-28(33)17-15-25/h14-17,20-22H,4-13,18-19,23-24H2,1-3H3
InChIKeyPHQCODPCXIGJGK-UHFFFAOYSA-N
MW597.80 g/mol
LogP6.44
Rot. Bonds19

About N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide

N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide (PubChem CID 18540820) has the molecular formula C32H44FN5O3S and a molecular weight of 597.80 g/mol. Its IUPAC name is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
PubChem CID18540820
Molecular FormulaC32H44FN5O3S
Molecular Weight597.80 g/mol
Exact Mass597.31
IUPAC NameN-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
SMILESCCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H44FN5O3S/c1-4-5-6-7-8-9-10-11-12-13-18-37(2)29(39)23-38-22-27(19-26-20-34-31(41-3)35-21-26)30(40)36-32(38)42-24-25-14-16-28(33)17-15-25/h14-17,20-22H,4-13,18-19,23-24H2,1-3H3
InChIKeyPHQCODPCXIGJGK-UHFFFAOYSA-N
XLogP6.44
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
The IUPAC name of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide (CID 18540820) is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide is CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
The InChIKey is PHQCODPCXIGJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5O3S/c1-4-5-6-7-8-9-10-11-12-13-18-37(2)29(39)23-38-22-27(19-26-20-34-31(41-3)35-21-26)30(40)36-32(38)42-24-25-14-16-28(33)17-15-25/h14-17,20-22H,4-13,18-19,23-24H2,1-3H3.
What are the key properties of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide has a molecular weight of 597.80 g/mol, XLogP of 6.44, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 18540820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).