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

C22H21N3O3S — CID 137046016

IUPAC(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H21N3O3S/c1-13-5-3-4-6-15(13)12-29-22-24-20-19(21(27)25-22)17(11-18(26)23-20)14-7-9-16(28-2)10-8-14/h3-10,17H,11-12H2,1-2H3,(H2,23,24,25,26,27)/t17-/m1/s1
InChIKeyIZDBIXCPVHJUBS-QGZVFWFLSA-N
MW407.50 g/mol
LogP3.85
Rot. Bonds5

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

(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 137046016) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID137046016
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H21N3O3S/c1-13-5-3-4-6-15(13)12-29-22-24-20-19(21(27)25-22)17(11-18(26)23-20)14-7-9-16(28-2)10-8-14/h3-10,17H,11-12H2,1-2H3,(H2,23,24,25,26,27)/t17-/m1/s1
InChIKeyIZDBIXCPVHJUBS-QGZVFWFLSA-N
XLogP3.85
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880529
5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477182
2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620861
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880561
2-[2-methoxy-4-[2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969297
(5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751831
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107
5-(2,3-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969270
5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477173
(5S)-5-(2,4-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910139
2-amino-5-[4-[(2-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621321

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 137046016) is (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1.
What is the InChIKey of (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IZDBIXCPVHJUBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13-5-3-4-6-15(13)12-29-22-24-20-19(21(27)25-22)17(11-18(26)23-20)14-7-9-16(28-2)10-8-14/h3-10,17H,11-12H2,1-2H3,(H2,23,24,25,26,27)/t17-/m1/s1.
What are the key properties of (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 407.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 137046016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).