2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine

C14H22N4O3 — CID 82458454

IUPAC2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine
SMILESCCCOc1nc(C2CCCCC2)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-3-9-21-14-11(18(19)20)13(15-2)16-12(17-14)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyMCESVDDIPVMIOC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.26
Rot. Bonds6

About 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine

2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine (PubChem CID 82458454) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine
PubChem CID82458454
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine
SMILESCCCOc1nc(C2CCCCC2)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-3-9-21-14-11(18(19)20)13(15-2)16-12(17-14)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyMCESVDDIPVMIOC-UHFFFAOYSA-N
XLogP3.26
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.26
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

2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458455
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82458922
2-cyclohexyl-4-N-cyclopropyl-6-propoxypyrimidine-4,5-diamine
CID 82458504
2-cyclohexyl-4-N-(2-methylpropyl)-6-propoxypyrimidine-4,5-diamine
CID 82458510
N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82458878
2-ethyl-6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 82455103
2-cyclopropyl-N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82458912
2-(methoxymethyl)-5-nitro-N-propan-2-yl-6-propoxypyrimidin-4-amine
CID 82457049
2-cyclopropyl-N,5-dimethyl-6-pentoxypyrimidin-4-amine
CID 80988065
2-cyclopropyl-N-ethyl-5-methyl-6-propoxypyrimidin-4-amine
CID 80988977
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine?
The IUPAC name of 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine (CID 82458454) is 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine.
What is the SMILES notation for 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine?
The canonical SMILES for 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine is CCCOc1nc(C2CCCCC2)nc(NC)c1[N+](=O)[O-].
What is the InChIKey of 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine?
The InChIKey is MCESVDDIPVMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-9-21-14-11(18(19)20)13(15-2)16-12(17-14)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine?
2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine has a molecular weight of 294.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 82458454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).