N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine

C13H20N4O3 — CID 23487801

IUPACN-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-9(2)20-13-11(17(18)19)12(14-8-15-13)16-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyNNRKZITWOSHJAW-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.92
Rot. Bonds5

About N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine

N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 23487801) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
PubChem CID23487801
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-9(2)20-13-11(17(18)19)12(14-8-15-13)16-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyNNRKZITWOSHJAW-UHFFFAOYSA-N
XLogP2.92
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4-N-(1-adamantyl)-6-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22525829

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine (CID 23487801) is N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine is CC(C)Oc1ncnc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is NNRKZITWOSHJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(2)20-13-11(17(18)19)12(14-8-15-13)16-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 280.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 23487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).