(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol

C15H20N6O3S — CID 143294271

IUPAC(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(Nc2ccc(N=S(C)(C)=O)cc2)ncc1N=O
InChIInChI=1S/C15H20N6O3S/c1-10(9-22)17-14-13(20-23)8-16-15(19-14)18-11-4-6-12(7-5-11)21-25(2,3)24/h4-8,10,22H,9H2,1-3H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyMKTGSOLKVAMEDJ-SNVBAGLBSA-N
MW364.43 g/mol
LogP2.77
Rot. Bonds7

About (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol (PubChem CID 143294271) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
PubChem CID143294271
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(Nc2ccc(N=S(C)(C)=O)cc2)ncc1N=O
InChIInChI=1S/C15H20N6O3S/c1-10(9-22)17-14-13(20-23)8-16-15(19-14)18-11-4-6-12(7-5-11)21-25(2,3)24/h4-8,10,22H,9H2,1-3H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyMKTGSOLKVAMEDJ-SNVBAGLBSA-N
XLogP2.77
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-1-ium-4-yl]amino]propan-1-ol
CID 143294270
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
CID 58727624
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
3-[2-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]benzene-1,2-diol
CID 91271038
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 25152159
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400
(2R)-2-[[2-(4-methylanilino)-5-thiophen-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 71188639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol (CID 143294271) is (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol is C[C@H](CO)Nc1nc(Nc2ccc(N=S(C)(C)=O)cc2)ncc1N=O.
What is the InChIKey of (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is MKTGSOLKVAMEDJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N6O3S/c1-10(9-22)17-14-13(20-23)8-16-15(19-14)18-11-4-6-12(7-5-11)21-25(2,3)24/h4-8,10,22H,9H2,1-3H3,(H2,16,17,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 364.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 143294271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).