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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Related Compounds

4-[2-chloro-6-(4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
CID 174644321
4-[6-chloro-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]morpholine
CID 175051525
4-[2-chloro-6-(1-ethylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine
CID 143741738
2-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]sulfanylacetamide
CID 143741668
[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 154961474
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
CID 175267852
4-[2-chloro-6-(2-cyclohexylsulfonylpropan-2-yl)pyrimidin-4-yl]morpholine
CID 163901660
CID 167996467
CID 167996467
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
2-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)propan-2-ol
CID 87522921
4-[2-chloro-6-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]pyrimidin-4-yl]morpholine
CID 143742020

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).