2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide

C17H21N3O3S — CID 135430045

IUPAC2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nc(SCC(N)=O)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H21N3O3S/c1-10(2)23-13-6-4-12(5-7-13)8-14-11(3)19-17(20-16(14)22)24-9-15(18)21/h4-7,10H,8-9H2,1-3H3,(H2,18,21)(H,19,20,22)
InChIKeyDFKGJDSZWYTHDZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.03
Rot. Bonds7

About 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide

2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135430045) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135430045
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nc(SCC(N)=O)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H21N3O3S/c1-10(2)23-13-6-4-12(5-7-13)8-14-11(3)19-17(20-16(14)22)24-9-15(18)21/h4-7,10H,8-9H2,1-3H3,(H2,18,21)(H,19,20,22)
InChIKeyDFKGJDSZWYTHDZ-UHFFFAOYSA-N
XLogP2.03
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135430045) is 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1nc(SCC(N)=O)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DFKGJDSZWYTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(2)23-13-6-4-12(5-7-13)8-14-11(3)19-17(20-16(14)22)24-9-15(18)21/h4-7,10H,8-9H2,1-3H3,(H2,18,21)(H,19,20,22).
What are the key properties of 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide?
2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135430045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).