4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine

C25H20N2OS — CID 2151692

IUPAC4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2
InChIInChI=1S/C25H20N2OS/c1-17-9-8-14-20-15-21-24(28-22(17)20)26-23(19-12-6-3-7-13-19)27-25(21)29-16-18-10-4-2-5-11-18/h2-14H,15-16H2,1H3
InChIKeyDNRAHQZLTUKVOG-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.44
Rot. Bonds4

About 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine

4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine (PubChem CID 2151692) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
PubChem CID2151692
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2
InChIInChI=1S/C25H20N2OS/c1-17-9-8-14-20-15-21-24(28-22(17)20)26-23(19-12-6-3-7-13-19)27-25(21)29-16-18-10-4-2-5-11-18/h2-14H,15-16H2,1H3
InChIKeyDNRAHQZLTUKVOG-UHFFFAOYSA-N
XLogP6.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Phenyl-2-({2-phenyl-5H-chromeno[2,3-D]pyrimidin-4-YL}sulfanyl)acetamide
CID 6622688
2-({2-Phenyl-5H-chromeno[2,3-D]pyrimidin-4-YL}sulfanyl)-1-(piperidin-1-YL)ethan-1-one
CID 16009767
1-Propanamine, N,N-dimethyl-3-[(2-phenyl-5H-[1]benzopyrano[2,3-d]pyrimidin-4-yl)thio]-
CID 13490961
1-Propanamine, N,N-dimethyl-3-((2-(4-methylphenyl)-5H-(1)benzopyrano(2,3-d)pyrimidin-4-yl)thio)-
CID 13490974
5H-(1)Benzopyrano(2,3-d)pyrimidine, 2-(4-methylphenyl)-4-((3-(4-morpholinyl)propyl)thio)-
CID 13490978
1-Propanamine, N-methyl-3-((2-(4-methylphenyl)-5H-(1)benzopyrano(2,3-d)pyrimidin-4-yl)thio)-
CID 13490980
2-((2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl)thio)-1-(piperidin-1-yl)ethanone
CID 2136987
N-(2-Fluorophenyl)-2-{[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-D]pyrimidin-4-YL]sulfanyl}acetamide
CID 16009787
2-((2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl)thio)-1-(piperidin-1-yl)ethanone
CID 16009808
2-{[2-(4-Chlorophenyl)-7-methyl-5H-chromeno[2,3-D]pyrimidin-4-YL]sulfanyl}-1-(piperidin-1-YL)ethan-1-one
CID 16009830
2-{[2-(4-Methoxyphenyl)-7-methyl-5H-chromeno[2,3-D]pyrimidin-4-YL]sulfanyl}-N-methyl-N-phenylacetamide
CID 2137354
N-(2-methoxyphenyl)-2-{[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 2150435

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine (CID 2151692) is 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine is Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2.
What is the InChIKey of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is DNRAHQZLTUKVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-17-9-8-14-20-15-21-24(28-22(17)20)26-23(19-12-6-3-7-13-19)27-25(21)29-16-18-10-4-2-5-11-18/h2-14H,15-16H2,1H3.
What are the key properties of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 396.52 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 2151692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).