1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

C9H13ClN4O3S — CID 114163835

IUPAC1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O3S/c1-9(15,4-18-2)3-11-8-6(14(16)17)7(10)12-5-13-8/h5,15H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyKELLAWWHGUCESS-UHFFFAOYSA-N
MW292.75 g/mol
LogP1.56
Rot. Bonds6

About 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 114163835) has the molecular formula C9H13ClN4O3S and a molecular weight of 292.75 g/mol. Its IUPAC name is 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID114163835
Molecular FormulaC9H13ClN4O3S
Molecular Weight292.75 g/mol
Exact Mass292.04
IUPAC Name1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O3S/c1-9(15,4-18-2)3-11-8-6(14(16)17)7(10)12-5-13-8/h5,15H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyKELLAWWHGUCESS-UHFFFAOYSA-N
XLogP1.56
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
1-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106249084
1-[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 133464635
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935
1-[(5-chloropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 75511398
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 106248958
N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine
CID 152535511

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 114163835) is 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is KELLAWWHGUCESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3S/c1-9(15,4-18-2)3-11-8-6(14(16)17)7(10)12-5-13-8/h5,15H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 292.75 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 114163835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).