1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione

C22H30N2O5S — CID 58218164

IUPAC1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O5S/c1-17(19-6-5-7-20(14-19)29-15-18-8-9-18)16-30(27,28)13-4-2-3-11-24-12-10-21(25)23-22(24)26/h5-7,10,12,14,17-18H,2-4,8-9,11,13,15-16H2,1H3,(H,23,25,26)/t17-/m0/s1
InChIKeyGKNCXDSFZFBKGY-KRWDZBQOSA-N
MW434.56 g/mol
LogP2.71
Rot. Bonds12

About 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione

1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione (PubChem CID 58218164) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
PubChem CID58218164
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O5S/c1-17(19-6-5-7-20(14-19)29-15-18-8-9-18)16-30(27,28)13-4-2-3-11-24-12-10-21(25)23-22(24)26/h5-7,10,12,14,17-18H,2-4,8-9,11,13,15-16H2,1H3,(H,23,25,26)/t17-/m0/s1
InChIKeyGKNCXDSFZFBKGY-KRWDZBQOSA-N
XLogP2.71
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(2R)-2-(3-cyclopentyloxyphenyl)propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218256
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
1-[5-[2-[1-[3-(cyclopropylmethoxy)phenyl]propyl]hydrazinyl]pentyl]pyrimidine-2,4-dione
CID 142399595
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218473
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218424
1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218168
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021759
6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 159747029

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione (CID 58218164) is 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione is C[C@@H](CS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione?
The InChIKey is GKNCXDSFZFBKGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-17(19-6-5-7-20(14-19)29-15-18-8-9-18)16-30(27,28)13-4-2-3-11-24-12-10-21(25)23-22(24)26/h5-7,10,12,14,17-18H,2-4,8-9,11,13,15-16H2,1H3,(H,23,25,26)/t17-/m0/s1.
What are the key properties of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione?
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione has a molecular weight of 434.56 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).