2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C28H29ClN4O3S — CID 18470314

IUPAC2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN4O3S/c29-24-11-9-22(10-12-24)26(34)8-4-2-1-3-5-14-37-28-32-27(35)23(15-21-16-30-20-31-17-21)18-33(28)19-25-7-6-13-36-25/h6-7,9-13,16-18,20H,1-5,8,14-15,19H2
InChIKeyQOEMUDQZHLYKQK-UHFFFAOYSA-N
MW537.09 g/mol
LogP6.23
Rot. Bonds14

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470314) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470314
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN4O3S/c29-24-11-9-22(10-12-24)26(34)8-4-2-1-3-5-14-37-28-32-27(35)23(15-21-16-30-20-31-17-21)18-33(28)19-25-7-6-13-36-25/h6-7,9-13,16-18,20H,1-5,8,14-15,19H2
InChIKeyQOEMUDQZHLYKQK-UHFFFAOYSA-N
XLogP6.23
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 56.23
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 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470314) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is QOEMUDQZHLYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c29-24-11-9-22(10-12-24)26(34)8-4-2-1-3-5-14-37-28-32-27(35)23(15-21-16-30-20-31-17-21)18-33(28)19-25-7-6-13-36-25/h6-7,9-13,16-18,20H,1-5,8,14-15,19H2.
What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 537.09 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).