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

C24H25N3O3S — CID 136910026

IUPAC(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2OC(C)C)CC(=O)N3)c1
InChIInChI=1S/C24H25N3O3S/c1-14(2)30-19-10-5-4-9-17(19)18-12-20(28)25-22-21(18)23(29)27-24(26-22)31-13-16-8-6-7-15(3)11-16/h4-11,14,18H,12-13H2,1-3H3,(H2,25,26,27,28,29)/t18-/m1/s1
InChIKeyOXDYFAPGQYHOCQ-GOSISDBHSA-N
MW435.55 g/mol
LogP4.63
Rot. Bonds6

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

(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136910026) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136910026
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2OC(C)C)CC(=O)N3)c1
InChIInChI=1S/C24H25N3O3S/c1-14(2)30-19-10-5-4-9-17(19)18-12-20(28)25-22-21(18)23(29)27-24(26-22)31-13-16-8-6-7-15(3)11-16/h4-11,14,18H,12-13H2,1-3H3,(H2,25,26,27,28,29)/t18-/m1/s1
InChIKeyOXDYFAPGQYHOCQ-GOSISDBHSA-N
XLogP4.63
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969223
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880414
5-(2-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969347
(5R)-5-(2,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880456
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751873
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5R)-5-(2-propan-2-yloxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910018
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dimethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909955
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136910026) is (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2OC(C)C)CC(=O)N3)c1.
What is the InChIKey of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OXDYFAPGQYHOCQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-14(2)30-19-10-5-4-9-17(19)18-12-20(28)25-22-21(18)23(29)27-24(26-22)31-13-16-8-6-7-15(3)11-16/h4-11,14,18H,12-13H2,1-3H3,(H2,25,26,27,28,29)/t18-/m1/s1.
What are the key properties of (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 435.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136910026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).