5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine

C21H29FN2O3S — CID 175929299

IUPAC5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine
SMILESCOCCS1(C)C=CC=C1CC1CC=C(c2ncc(F)c(OCOC)n2)CC1
InChIInChI=1S/C21H29FN2O3S/c1-25-10-12-28(3)11-4-5-18(28)13-16-6-8-17(9-7-16)20-23-14-19(22)21(24-20)27-15-26-2/h4-5,8,11,14,16H,6-7,9-10,12-13,15H2,1-3H3
InChIKeyALHIDOUVXSKTBT-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.66
Rot. Bonds9

About 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine

5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine (PubChem CID 175929299) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine
PubChem CID175929299
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC Name5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine
SMILESCOCCS1(C)C=CC=C1CC1CC=C(c2ncc(F)c(OCOC)n2)CC1
InChIInChI=1S/C21H29FN2O3S/c1-25-10-12-28(3)11-4-5-18(28)13-16-6-8-17(9-7-16)20-23-14-19(22)21(24-20)27-15-26-2/h4-5,8,11,14,16H,6-7,9-10,12-13,15H2,1-3H3
InChIKeyALHIDOUVXSKTBT-UHFFFAOYSA-N
XLogP4.66
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine (CID 175929299) is 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine is COCCS1(C)C=CC=C1CC1CC=C(c2ncc(F)c(OCOC)n2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine?
The InChIKey is ALHIDOUVXSKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S/c1-25-10-12-28(3)11-4-5-18(28)13-16-6-8-17(9-7-16)20-23-14-19(22)21(24-20)27-15-26-2/h4-5,8,11,14,16H,6-7,9-10,12-13,15H2,1-3H3.
What are the key properties of 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine?
5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine has a molecular weight of 408.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[[1-(2-methoxyethyl)-1-methylthiophen-2-yl]methyl]cyclohexen-1-yl]-4-(methoxymethoxy)pyrimidine is sourced from PubChem (CID 175929299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).