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

C20H23N3O4S — CID 136752144

IUPAC(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1OCCC)CC(=O)N2
InChIInChI=1S/C20H23N3O4S/c1-4-9-27-17-12(7-6-8-14(17)26-3)13-11-15(24)21-18-16(13)19(25)23-20(22-18)28-10-5-2/h5-8,13H,2,4,9-11H2,1,3H3,(H2,21,22,23,24,25)/t13-/m1/s1
InChIKeyULGGZHLPOHHBOA-CYBMUJFWSA-N
MW401.49 g/mol
LogP3.32
Rot. Bonds8

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

(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136752144) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136752144
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1OCCC)CC(=O)N2
InChIInChI=1S/C20H23N3O4S/c1-4-9-27-17-12(7-6-8-14(17)26-3)13-11-15(24)21-18-16(13)19(25)23-20(22-18)28-10-5-2/h5-8,13H,2,4,9-11H2,1,3H3,(H2,21,22,23,24,25)/t13-/m1/s1
InChIKeyULGGZHLPOHHBOA-CYBMUJFWSA-N
XLogP3.32
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(2,3-dimethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557216
(5R)-2-prop-2-enylsulfanyl-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752136
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752115
(5R)-2-prop-2-enylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557252
2-prop-2-enylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477089
5-(2-butoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969482
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751873
5-(2-ethoxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969469
(5R)-5-(2-propan-2-yloxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910018
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752007
5-(2-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477009

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136752144) is (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1OCCC)CC(=O)N2.
What is the InChIKey of (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ULGGZHLPOHHBOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-9-27-17-12(7-6-8-14(17)26-3)13-11-15(24)21-18-16(13)19(25)23-20(22-18)28-10-5-2/h5-8,13H,2,4,9-11H2,1,3H3,(H2,21,22,23,24,25)/t13-/m1/s1.
What are the key properties of (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 401.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136752144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).