1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C20H27ClN2O3S — CID 110528601

IUPAC1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCOc1cc(C2NC(=S)N(CC)C(C)=C2C(C)=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H27ClN2O3S/c1-7-23-12(5)17(13(6)24)18(22-20(23)27)14-9-15(21)19(26-11(3)4)16(10-14)25-8-2/h9-11,18H,7-8H2,1-6H3,(H,22,27)
InChIKeyAFZRPEZSINVHJH-UHFFFAOYSA-N
MW410.97 g/mol
LogP4.64
Rot. Bonds7

About 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528601) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528601
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCOc1cc(C2NC(=S)N(CC)C(C)=C2C(C)=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H27ClN2O3S/c1-7-23-12(5)17(13(6)24)18(22-20(23)27)14-9-15(21)19(26-11(3)4)16(10-14)25-8-2/h9-11,18H,7-8H2,1-6H3,(H,22,27)
InChIKeyAFZRPEZSINVHJH-UHFFFAOYSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528602
1-[6-(3-ethoxy-4-propan-2-yloxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528010
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528725
1-[6-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528679
2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 1081084
[6-(3-chloro-4-ethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527888
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528522

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528601) is 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCOc1cc(C2NC(=S)N(CC)C(C)=C2C(C)=O)cc(Cl)c1OC(C)C.
What is the InChIKey of 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is AFZRPEZSINVHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c1-7-23-12(5)17(13(6)24)18(22-20(23)27)14-9-15(21)19(26-11(3)4)16(10-14)25-8-2/h9-11,18H,7-8H2,1-6H3,(H,22,27).
What are the key properties of 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 410.97 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).