(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C24H25N3O5S — CID 135880414

IUPAC(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H25N3O5S/c1-13-6-5-7-14(8-13)12-33-24-26-22-21(23(29)27-24)16(10-20(28)25-22)15-9-18(31-3)19(32-4)11-17(15)30-2/h5-9,11,16H,10,12H2,1-4H3,(H2,25,26,27,28,29)/t16-/m1/s1
InChIKeyVHKKKCMYTLHCLY-MRXNPFEDSA-N
MW467.55 g/mol
LogP3.87
Rot. Bonds7

About (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135880414) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135880414
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H25N3O5S/c1-13-6-5-7-14(8-13)12-33-24-26-22-21(23(29)27-24)16(10-20(28)25-22)15-9-18(31-3)19(32-4)11-17(15)30-2/h5-9,11,16H,10,12H2,1-4H3,(H2,25,26,27,28,29)/t16-/m1/s1
InChIKeyVHKKKCMYTLHCLY-MRXNPFEDSA-N
XLogP3.87
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-5-(2,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880456
5-(2-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969347
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751873
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910026
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
2-benzylsulfanyl-5-(2,4-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477135
(5R)-5-(2,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880454
(5R)-5-(3-methoxy-4-prop-2-ynoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751859
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135880414) is (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC.
What is the InChIKey of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VHKKKCMYTLHCLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-13-6-5-7-14(8-13)12-33-24-26-22-21(23(29)27-24)16(10-20(28)25-22)15-9-18(31-3)19(32-4)11-17(15)30-2/h5-9,11,16H,10,12H2,1-4H3,(H2,25,26,27,28,29)/t16-/m1/s1.
What are the key properties of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 467.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135880414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).