N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide

C18H20FN5O4S — CID 2193181

IUPACN-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O
InChIInChI=1S/C18H20FN5O4S/c1-11(25)20-15-16(27)21-18(22-17(15)28)29-10-14(26)24-8-6-23(7-9-24)13-4-2-12(19)3-5-13/h2-5H,6-10H2,1H3,(H,20,25)(H2,21,22,27,28)
InChIKeyATNQPCAKOUNXBK-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.01
Rot. Bonds5

About N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide

N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide (PubChem CID 2193181) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide
PubChem CID2193181
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC NameN-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O
InChIInChI=1S/C18H20FN5O4S/c1-11(25)20-15-16(27)21-18(22-17(15)28)29-10-14(26)24-8-6-23(7-9-24)13-4-2-12(19)3-5-13/h2-5H,6-10H2,1H3,(H,20,25)(H2,21,22,27,28)
InChIKeyATNQPCAKOUNXBK-UHFFFAOYSA-N
XLogP1.01
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide (CID 2193181) is N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide is CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O.
What is the InChIKey of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide?
The InChIKey is ATNQPCAKOUNXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-11(25)20-15-16(27)21-18(22-17(15)28)29-10-14(26)24-8-6-23(7-9-24)13-4-2-12(19)3-5-13/h2-5H,6-10H2,1H3,(H,20,25)(H2,21,22,27,28).
What are the key properties of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide?
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide has a molecular weight of 421.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 2193181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).