[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid

C15H22ClN3O3S — CID 174603748

IUPAC[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
SMILESC[C@H]1COCCN1c1cc(C2(CS(=O)O)CCCC2)nc(Cl)n1
InChIInChI=1S/C15H22ClN3O3S/c1-11-9-22-7-6-19(11)13-8-12(17-14(16)18-13)15(10-23(20)21)4-2-3-5-15/h8,11H,2-7,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyNNTJBVBDXUJCHQ-NSHDSACASA-N
MW359.88 g/mol
LogP2.39
Rot. Bonds4

About [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid

[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid (PubChem CID 174603748) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid.

Molecular Properties

Compound Name[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
PubChem CID174603748
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
SMILESC[C@H]1COCCN1c1cc(C2(CS(=O)O)CCCC2)nc(Cl)n1
InChIInChI=1S/C15H22ClN3O3S/c1-11-9-22-7-6-19(11)13-8-12(17-14(16)18-13)15(10-23(20)21)4-2-3-5-15/h8,11H,2-7,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyNNTJBVBDXUJCHQ-NSHDSACASA-N
XLogP2.39
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 167996467
CID 167996467
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
CID 175267852
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine
CID 163602148
(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
CID 157257781
2-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-6-methyl-1,2,6-thiadiazinane 1,1-dioxide
CID 137498389
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
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
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid?
The IUPAC name of [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid (CID 174603748) is [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid.
What is the SMILES notation for [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid?
The canonical SMILES for [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid is C[C@H]1COCCN1c1cc(C2(CS(=O)O)CCCC2)nc(Cl)n1.
What is the InChIKey of [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid?
The InChIKey is NNTJBVBDXUJCHQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c1-11-9-22-7-6-19(11)13-8-12(17-14(16)18-13)15(10-23(20)21)4-2-3-5-15/h8,11H,2-7,9-10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid?
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid has a molecular weight of 359.88 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid is sourced from PubChem (CID 174603748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).