2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C18H19Cl2N3O4S — CID 66522529

IUPAC2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(O)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H19Cl2N3O4S/c19-13-4-3-10(7-14(13)20)6-12-16(25)22-18(23-17(12)26)28-9-15(24)21-8-11-2-1-5-27-11/h3-4,7,11H,1-2,5-6,8-9H2,(H,21,24)(H2,22,23,25,26)
InChIKeyHJJQOVHYIXJSLQ-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.76
Rot. Bonds7

About 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 66522529) has the molecular formula C18H19Cl2N3O4S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID66522529
Molecular FormulaC18H19Cl2N3O4S
Molecular Weight444.34 g/mol
Exact Mass443.05
IUPAC Name2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(O)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H19Cl2N3O4S/c19-13-4-3-10(7-14(13)20)6-12-16(25)22-18(23-17(12)26)28-9-15(24)21-8-11-2-1-5-27-11/h3-4,7,11H,1-2,5-6,8-9H2,(H,21,24)(H2,22,23,25,26)
InChIKeyHJJQOVHYIXJSLQ-UHFFFAOYSA-N
XLogP2.76
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5056915
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40652484
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135900554
N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135958336
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23410664
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7183957
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7185369
2-[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60504402
2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 42805916
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 59009077

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 66522529) is 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc(O)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)NCC1CCCO1.
What is the InChIKey of 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is HJJQOVHYIXJSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S/c19-13-4-3-10(7-14(13)20)6-12-16(25)22-18(23-17(12)26)28-9-15(24)21-8-11-2-1-5-27-11/h3-4,7,11H,1-2,5-6,8-9H2,(H,21,24)(H2,22,23,25,26).
What are the key properties of 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 444.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 66522529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).