5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one

C21H23ClN4O4S2 — CID 2929655

IUPAC5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SCCC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C21H23ClN4O4S2/c1-3-9-31-20-23-16(27)14(17(28)24-20)13(11-5-7-12(22)8-6-11)15-18(29)25-21(26-19(15)30)32-10-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H2,23,24,27,28)(H2,25,26,29,30)
InChIKeyJAEQQRRLFHNHDV-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.10
Rot. Bonds9

About 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one

5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2929655) has the molecular formula C21H23ClN4O4S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID2929655
Molecular FormulaC21H23ClN4O4S2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC Name5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SCCC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C21H23ClN4O4S2/c1-3-9-31-20-23-16(27)14(17(28)24-20)13(11-5-7-12(22)8-6-11)15-18(29)25-21(26-19(15)30)32-10-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H2,23,24,27,28)(H2,25,26,29,30)
InChIKeyJAEQQRRLFHNHDV-UHFFFAOYSA-N
XLogP4.10
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one (CID 2929655) is 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one is CCCSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SCCC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JAEQQRRLFHNHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S2/c1-3-9-31-20-23-16(27)14(17(28)24-20)13(11-5-7-12(22)8-6-11)15-18(29)25-21(26-19(15)30)32-10-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H2,23,24,27,28)(H2,25,26,29,30).
What are the key properties of 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 495.03 g/mol, XLogP of 4.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(4-hydroxy-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).