(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C15H14N4O2S — CID 137222441

IUPAC(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)CC(=O)N2
InChIInChI=1S/C15H14N4O2S/c1-2-7-22-15-18-13-12(14(21)19-15)10(8-11(20)17-13)9-3-5-16-6-4-9/h2-6,10H,1,7-8H2,(H2,17,18,19,20,21)/t10-/m1/s1
InChIKeyUGXBOBZBCMWUBM-SNVBAGLBSA-N
MW314.37 g/mol
LogP1.92
Rot. Bonds4

About (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 137222441) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID137222441
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)CC(=O)N2
InChIInChI=1S/C15H14N4O2S/c1-2-7-22-15-18-13-12(14(21)19-15)10(8-11(20)17-13)9-3-5-16-6-4-9/h2-6,10H,1,7-8H2,(H2,17,18,19,20,21)/t10-/m1/s1
InChIKeyUGXBOBZBCMWUBM-SNVBAGLBSA-N
XLogP1.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
(5R)-5-(4-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557144
5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476990
5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477123
(5R)-5-(4-ethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557276
5-(2,6-dichlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477029
(5S)-5-(2-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557104
(5S)-5-(2-chlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557112
5-(2-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477009
2-prop-2-enylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477089
(5R)-2-prop-2-enylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557252
5-(2,4-dimethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637721

Frequently Asked Questions

What is the IUPAC name of (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 137222441) is (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)CC(=O)N2.
What is the InChIKey of (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is UGXBOBZBCMWUBM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-7-22-15-18-13-12(14(21)19-15)10(8-11(20)17-13)9-3-5-16-6-4-9/h2-6,10H,1,7-8H2,(H2,17,18,19,20,21)/t10-/m1/s1.
What are the key properties of (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 314.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 137222441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).