N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide

C18H21N3O3S — CID 136662159

IUPACN-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide
SMILESCOCc1nc(C2CC(NC(=O)c3ccccc3SC)C2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O3S/c1-24-10-16-20-14(9-17(22)21-16)11-7-12(8-11)19-18(23)13-5-3-4-6-15(13)25-2/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyVPLHTOHXDUAJBM-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.31
Rot. Bonds6

About N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide

N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide (PubChem CID 136662159) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide
PubChem CID136662159
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide
SMILESCOCc1nc(C2CC(NC(=O)c3ccccc3SC)C2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O3S/c1-24-10-16-20-14(9-17(22)21-16)11-7-12(8-11)19-18(23)13-5-3-4-6-15(13)25-2/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyVPLHTOHXDUAJBM-UHFFFAOYSA-N
XLogP2.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide (CID 136662159) is N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide is COCc1nc(C2CC(NC(=O)c3ccccc3SC)C2)cc(=O)[nH]1.
What is the InChIKey of N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide?
The InChIKey is VPLHTOHXDUAJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-24-10-16-20-14(9-17(22)21-16)11-7-12(8-11)19-18(23)13-5-3-4-6-15(13)25-2/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide?
N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide has a molecular weight of 359.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(methoxymethyl)-6-oxo-1H-pyrimidin-4-yl]cyclobutyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 136662159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).