3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol

C8H11ClN4O4 — CID 66169975

IUPAC3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O4/c1-8(15,3-14)2-10-7-5(13(16)17)6(9)11-4-12-7/h4,14-15H,2-3H2,1H3,(H,10,11,12)
InChIKeyQLOIDCVUMPXSJA-UHFFFAOYSA-N
MW262.65 g/mol
LogP0.19
Rot. Bonds5

About 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol

3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 66169975) has the molecular formula C8H11ClN4O4 and a molecular weight of 262.65 g/mol. Its IUPAC name is 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
PubChem CID66169975
Molecular FormulaC8H11ClN4O4
Molecular Weight262.65 g/mol
Exact Mass262.05
IUPAC Name3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O4/c1-8(15,3-14)2-10-7-5(13(16)17)6(9)11-4-12-7/h4,14-15H,2-3H2,1H3,(H,10,11,12)
InChIKeyQLOIDCVUMPXSJA-UHFFFAOYSA-N
XLogP0.19
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 50.19
H-Bond Donors ≤ 53
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

1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
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
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine
CID 152535511
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
1-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106249084

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol (CID 66169975) is 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is QLOIDCVUMPXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O4/c1-8(15,3-14)2-10-7-5(13(16)17)6(9)11-4-12-7/h4,14-15H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 262.65 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66169975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).