1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol

C16H22ClN3O4S — CID 174618883

IUPAC1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol
SMILESC=CCS(=O)(=O)C(C)(O)C1(c2cc(N3CCOCC3)nc(Cl)n2)CC1
InChIInChI=1S/C16H22ClN3O4S/c1-3-10-25(22,23)15(2,21)16(4-5-16)12-11-13(19-14(17)18-12)20-6-8-24-9-7-20/h3,11,21H,1,4-10H2,2H3
InChIKeyOOKLXKGFTMWALV-UHFFFAOYSA-N
MW387.89 g/mol
LogP1.31
Rot. Bonds6

About 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol

1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol (PubChem CID 174618883) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol.

Molecular Properties

Compound Name1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol
PubChem CID174618883
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol
SMILESC=CCS(=O)(=O)C(C)(O)C1(c2cc(N3CCOCC3)nc(Cl)n2)CC1
InChIInChI=1S/C16H22ClN3O4S/c1-3-10-25(22,23)15(2,21)16(4-5-16)12-11-13(19-14(17)18-12)20-6-8-24-9-7-20/h3,11,21H,1,4-10H2,2H3
InChIKeyOOKLXKGFTMWALV-UHFFFAOYSA-N
XLogP1.31
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol?
The IUPAC name of 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol (CID 174618883) is 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol.
What is the SMILES notation for 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol?
The canonical SMILES for 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol is C=CCS(=O)(=O)C(C)(O)C1(c2cc(N3CCOCC3)nc(Cl)n2)CC1.
What is the InChIKey of 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol?
The InChIKey is OOKLXKGFTMWALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4S/c1-3-10-25(22,23)15(2,21)16(4-5-16)12-11-13(19-14(17)18-12)20-6-8-24-9-7-20/h3,11,21H,1,4-10H2,2H3.
What are the key properties of 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol?
1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol has a molecular weight of 387.89 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol is sourced from PubChem (CID 174618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).