(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C20H21N3O3S — CID 7426250

IUPAC(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCC=C)n3C)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-10-26-14-8-6-13(7-9-14)15-12-16(24)21-18-17(15)19(25)22-20(23(18)3)27-11-5-2/h4-9,15H,1-2,10-12H2,3H3,(H,21,24)/t15-/m1/s1
InChIKeyXJFRPHBZMYNDAE-OAHLLOKOSA-N
MW383.47 g/mol
LogP3.10
Rot. Bonds7

About (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 7426250) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID7426250
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCC=C)n3C)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-10-26-14-8-6-13(7-9-14)15-12-16(24)21-18-17(15)19(25)22-20(23(18)3)27-11-5-2/h4-9,15H,1-2,10-12H2,3H3,(H,21,24)/t15-/m1/s1
InChIKeyXJFRPHBZMYNDAE-OAHLLOKOSA-N
XLogP3.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426201
(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7599082
(5R)-5-(3,4-diethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080618
5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496326
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 93039223
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94788867
5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746546
5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746580
(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080596
5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477123
5-[2-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558

Frequently Asked Questions

What is the IUPAC name of (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 7426250) is (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCC=C)n3C)cc1.
What is the InChIKey of (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XJFRPHBZMYNDAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-10-26-14-8-6-13(7-9-14)15-12-16(24)21-18-17(15)19(25)22-20(23(18)3)27-11-5-2/h4-9,15H,1-2,10-12H2,3H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 383.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 7426250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).