1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C19H23BrN2O3S — CID 1302596

IUPAC1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1
InChIInChI=1S/C19H23BrN2O3S/c1-10-16(11(2)23)17(22-19(26)21-10)12-8-14(20)18(15(9-12)24-3)25-13-6-4-5-7-13/h8-9,13,17H,4-7H2,1-3H3,(H2,21,22,26)/t17-/m1/s1
InChIKeyBFYRFRWEDXJKFR-QGZVFWFLSA-N
MW439.38 g/mol
LogP4.16
Rot. Bonds5

About 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 1302596) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID1302596
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1
InChIInChI=1S/C19H23BrN2O3S/c1-10-16(11(2)23)17(22-19(26)21-10)12-8-14(20)18(15(9-12)24-3)25-13-6-4-5-7-13/h8-9,13,17H,4-7H2,1-3H3,(H2,21,22,26)/t17-/m1/s1
InChIKeyBFYRFRWEDXJKFR-QGZVFWFLSA-N
XLogP4.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.16
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

1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661
ethyl (2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-methoxyphenoxy]propanoate
CID 27101059
tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27087918
1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1012482
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529584
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
5-acetyl-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2982659
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 1302596) is 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1.
What is the InChIKey of 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is BFYRFRWEDXJKFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-10-16(11(2)23)17(22-19(26)21-10)12-8-14(20)18(15(9-12)24-3)25-13-6-4-5-7-13/h8-9,13,17H,4-7H2,1-3H3,(H2,21,22,26)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 439.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 1302596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).