4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol

C10H13ClN4O3 — CID 21081058

IUPAC4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cnc(Cl)nc1NC1CCC(O)CC1
InChIInChI=1S/C10H13ClN4O3/c11-10-12-5-8(15(17)18)9(14-10)13-6-1-3-7(16)4-2-6/h5-7,16H,1-4H2,(H,12,13,14)
InChIKeyMIFZJJWEFJIEFD-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.75
Rot. Bonds3

About 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol

4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 21081058) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID21081058
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cnc(Cl)nc1NC1CCC(O)CC1
InChIInChI=1S/C10H13ClN4O3/c11-10-12-5-8(15(17)18)9(14-10)13-6-1-3-7(16)4-2-6/h5-7,16H,1-4H2,(H,12,13,14)
InChIKeyMIFZJJWEFJIEFD-UHFFFAOYSA-N
XLogP1.75
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.75
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

2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide
CID 158415225
tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate
CID 159571364
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
2-chloro-N-(2,3-dimethylcyclopentyl)-5-nitropyrimidin-4-amine
CID 114043337
1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
CID 134010437
2-chloro-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 114043393
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267
2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
6-chloro-N-cyclohexyl-3-nitropyridin-2-amine
CID 43152693
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol (CID 21081058) is 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol is O=[N+]([O-])c1cnc(Cl)nc1NC1CCC(O)CC1.
What is the InChIKey of 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is MIFZJJWEFJIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c11-10-12-5-8(15(17)18)9(14-10)13-6-1-3-7(16)4-2-6/h5-7,16H,1-4H2,(H,12,13,14).
What are the key properties of 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol?
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 272.69 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 21081058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).