6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C17H22N2O3S — CID 83953879

IUPAC6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC)c(OC(C)C)c1
InChIInChI=1S/C17H22N2O3S/c1-5-13-12(16(20)19-17(23)18-13)8-11-6-7-14(21-4)15(9-11)22-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H2,18,19,20,23)
InChIKeyHCHIECIFMXQZAC-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.38
Rot. Bonds6

About 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83953879) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83953879
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC)c(OC(C)C)c1
InChIInChI=1S/C17H22N2O3S/c1-5-13-12(16(20)19-17(23)18-13)8-11-6-7-14(21-4)15(9-11)22-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H2,18,19,20,23)
InChIKeyHCHIECIFMXQZAC-UHFFFAOYSA-N
XLogP3.38
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953435
5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83953060
2-amino-4-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one
CID 905989
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
1-methoxy-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-propan-2-yloxybenzene
CID 101106893
methyl 2-[(2-methoxy-2-oxoethyl)-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]amino]acetate
CID 11624530
6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953335
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
N-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]aniline
CID 39371034
6-hydroxy-5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 91276265

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 83953879) is 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC)c(OC(C)C)c1.
What is the InChIKey of 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HCHIECIFMXQZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-13-12(16(20)19-17(23)18-13)8-11-6-7-14(21-4)15(9-11)22-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H2,18,19,20,23).
What are the key properties of 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 334.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83953879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).