[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C17H28N4O2S — CID 133479701

IUPAC[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCCC1(CC)CN(c2cc(N3CCCC3CO)ncn2)CCS1=O
InChIInChI=1S/C17H28N4O2S/c1-3-17(4-2)12-20(8-9-24(17)23)15-10-16(19-13-18-15)21-7-5-6-14(21)11-22/h10,13-14,22H,3-9,11-12H2,1-2H3
InChIKeyMVEAGOLDDUXBGL-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.57
Rot. Bonds5

About [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 133479701) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID133479701
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCCC1(CC)CN(c2cc(N3CCCC3CO)ncn2)CCS1=O
InChIInChI=1S/C17H28N4O2S/c1-3-17(4-2)12-20(8-9-24(17)23)15-10-16(19-13-18-15)21-7-5-6-14(21)11-22/h10,13-14,22H,3-9,11-12H2,1-2H3
InChIKeyMVEAGOLDDUXBGL-UHFFFAOYSA-N
XLogP1.57
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-diethyl-4-(6-piperidin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 133479391
[(2S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 95763979
[1-(6-propylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 61409380
[(2R)-1-[6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100838350
4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 95763946
1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95764100
[1-(6-ethylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116636939
[1-[6-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133365180
(3S)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 95763836
[1-[6-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133300212
[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763994
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 133479701) is [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol is CCC1(CC)CN(c2cc(N3CCCC3CO)ncn2)CCS1=O.
What is the InChIKey of [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is MVEAGOLDDUXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-17(4-2)12-20(8-9-24(17)23)15-10-16(19-13-18-15)21-7-5-6-14(21)11-22/h10,13-14,22H,3-9,11-12H2,1-2H3.
What are the key properties of [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 352.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133479701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).