(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol

C7H9ClN4O3 — CID 141342242

IUPAC(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
SMILESC[C@@H](O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN4O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H,9,10,11)/t4-/m1/s1
InChIKeyCEXCTVLIYVFPCN-SCSAIBSYSA-N
MW232.63 g/mol
LogP0.83
Rot. Bonds4

About (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol

(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol (PubChem CID 141342242) has the molecular formula C7H9ClN4O3 and a molecular weight of 232.63 g/mol. Its IUPAC name is (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
PubChem CID141342242
Molecular FormulaC7H9ClN4O3
Molecular Weight232.63 g/mol
Exact Mass232.04
IUPAC Name(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
SMILESC[C@@H](O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN4O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H,9,10,11)/t4-/m1/s1
InChIKeyCEXCTVLIYVFPCN-SCSAIBSYSA-N
XLogP0.83
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4,4-dimethylpentan-2-ol
CID 107154935
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
6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 62994227
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol (CID 141342242) is (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol is C[C@@H](O)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is CEXCTVLIYVFPCN-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H9ClN4O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H,9,10,11)/t4-/m1/s1.
What are the key properties of (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol?
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 232.63 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 141342242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).