4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine

C19H17ClN2OS — CID 44816909

IUPAC4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine
SMILESCOc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H17ClN2OS/c1-23-17-9-5-8-15(11-17)13-24-19-21-16(12-18(20)22-19)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3
InChIKeyFUVJOGOZYXOVEL-UHFFFAOYSA-N
MW356.88 g/mol
LogP5.02
Rot. Bonds6

About 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine

4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine (PubChem CID 44816909) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine
PubChem CID44816909
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine
SMILESCOc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H17ClN2OS/c1-23-17-9-5-8-15(11-17)13-24-19-21-16(12-18(20)22-19)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3
InChIKeyFUVJOGOZYXOVEL-UHFFFAOYSA-N
XLogP5.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine (CID 44816909) is 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine is COc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1.
What is the InChIKey of 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine?
The InChIKey is FUVJOGOZYXOVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-23-17-9-5-8-15(11-17)13-24-19-21-16(12-18(20)22-19)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine?
4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine has a molecular weight of 356.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 44816909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).