4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine

C19H27N4O3S- — CID 170407957

IUPAC4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine
SMILESCN[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)[O-])n1)CC(C)C
InChIInChI=1S/C19H28N4O3S/c1-12(2)9-15(20-5)11-26-17-10-16(21-19(22-17)23-27(24)25)18-13(3)7-6-8-14(18)4/h6-8,10,12,15,20H,9,11H2,1-5H3,(H,24,25)(H,21,22,23)/p-1/t15-/m1/s1
InChIKeyNIACWWWPJODAKV-OAHLLOKOSA-M
MW391.52 g/mol
LogP2.98
Rot. Bonds9

About 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine

4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine (PubChem CID 170407957) has the molecular formula C19H27N4O3S- and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine
PubChem CID170407957
Molecular FormulaC19H27N4O3S-
Molecular Weight391.52 g/mol
Exact Mass391.18
IUPAC Name4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine
SMILESCN[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)[O-])n1)CC(C)C
InChIInChI=1S/C19H28N4O3S/c1-12(2)9-15(20-5)11-26-17-10-16(21-19(22-17)23-27(24)25)18-13(3)7-6-8-14(18)4/h6-8,10,12,15,20H,9,11H2,1-5H3,(H,24,25)(H,21,22,23)/p-1/t15-/m1/s1
InChIKeyNIACWWWPJODAKV-OAHLLOKOSA-M
XLogP2.98
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine
CID 170409498
3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid
CID 163245549
2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170172689
N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide
CID 170409338
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167012408
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244685
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 162532607
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(4,4,5,6,6-pentadeuteriospiro[2.3]hexan-5-yl)amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 155169743
3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163245512
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(7-oxaspiro[3.5]nonan-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244041
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244052

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine?
The IUPAC name of 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine (CID 170407957) is 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine?
The canonical SMILES for 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine is CN[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)[O-])n1)CC(C)C.
What is the InChIKey of 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine?
The InChIKey is NIACWWWPJODAKV-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H28N4O3S/c1-12(2)9-15(20-5)11-26-17-10-16(21-19(22-17)23-27(24)25)18-13(3)7-6-8-14(18)4/h6-8,10,12,15,20H,9,11H2,1-5H3,(H,24,25)(H,21,22,23)/p-1/t15-/m1/s1.
What are the key properties of 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine?
4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine has a molecular weight of 391.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine is sourced from PubChem (CID 170407957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).