5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C18H21N3O4S — CID 135546796

IUPAC5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OCC)c1)CC(=O)N2
InChIInChI=1S/C18H21N3O4S/c1-3-7-26-18-20-16-15(17(24)21-18)11(9-14(23)19-16)10-5-6-12(22)13(8-10)25-4-2/h5-6,8,11,22H,3-4,7,9H2,1-2H3,(H2,19,20,21,23,24)
InChIKeyPOCOOVZIHMFQKM-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.85
Rot. Bonds6

About 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135546796) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135546796
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OCC)c1)CC(=O)N2
InChIInChI=1S/C18H21N3O4S/c1-3-7-26-18-20-16-15(17(24)21-18)11(9-14(23)19-16)10-5-6-12(22)13(8-10)25-4-2/h5-6,8,11,22H,3-4,7,9H2,1-2H3,(H2,19,20,21,23,24)
InChIKeyPOCOOVZIHMFQKM-UHFFFAOYSA-N
XLogP2.85
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
4-(3-Ethoxy-4-hydroxyphenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 3120913
5-(4-Ethoxy-3-methoxyphenyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546793
5-{(4-ethoxyphenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 4421690
6-hydroxy-5-{(3-hydroxy-4-methoxyphenyl)[4-hydroxy-1-methyl-6-oxo-2-(propylsulfanyl)-1,6-dihydro-5-pyrimidinyl]methyl}-3-methyl-2-(propylsulfanyl)-4(3H)-pyrimidinone
CID 135488487
2-Amino-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646
2-Amino-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550465
5-{[4-(allyloxy)phenyl][4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 4389809
5-{(3-ethoxy-4-hydroxyphenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 5176732

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135546796) is 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OCC)c1)CC(=O)N2.
What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is POCOOVZIHMFQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-7-26-18-20-16-15(17(24)21-18)11(9-14(23)19-16)10-5-6-12(22)13(8-10)25-4-2/h5-6,8,11,22H,3-4,7,9H2,1-2H3,(H2,19,20,21,23,24).
What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 375.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-hydroxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135546796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).