4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide

C15H17N3O3S — CID 136662518

IUPAC4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2ccc(SCCO)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-10-17-12(8-14(20)18-10)9-16-15(21)11-2-4-13(5-3-11)22-7-6-19/h2-5,8,19H,6-7,9H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyBOHRWZBZVKNBRN-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.09
Rot. Bonds6

About 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide

4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide (PubChem CID 136662518) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
PubChem CID136662518
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2ccc(SCCO)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-10-17-12(8-14(20)18-10)9-16-15(21)11-2-4-13(5-3-11)22-7-6-19/h2-5,8,19H,6-7,9H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyBOHRWZBZVKNBRN-UHFFFAOYSA-N
XLogP1.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxyphenyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
CID 136662461
3-(1,3-dihydroisoindol-2-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
CID 137288333
2-(3-methoxyphenyl)sulfanyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide
CID 136662204
2-amino-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 137214508
4-(2-hydroxyethylsulfanyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
CID 56883318
4-(2-hydroxyethylsulfanyl)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 77078608
4-methyl-N-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzamide
CID 136956188
2-chloro-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-5-piperidin-1-ylbenzamide
CID 137303331
N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 136662064
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
(3R)-3-(2-fluorophenyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-phenylpropanamide
CID 136831938

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide (CID 136662518) is 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide is Cc1nc(CNC(=O)c2ccc(SCCO)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide?
The InChIKey is BOHRWZBZVKNBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-17-12(8-14(20)18-10)9-16-15(21)11-2-4-13(5-3-11)22-7-6-19/h2-5,8,19H,6-7,9H2,1H3,(H,16,21)(H,17,18,20).
What are the key properties of 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide?
4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide has a molecular weight of 319.39 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 136662518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).