N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C14H23N5O3 — CID 23491898

IUPACN-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(N2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O3/c1-11-5-3-7-18(9-11)14-12(19(20)21)13(16-10-17-14)15-6-4-8-22-2/h10-11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyUQNLBFKHTUPZOF-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.07
Rot. Bonds7

About N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23491898) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23491898
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC NameN-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(N2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O3/c1-11-5-3-7-18(9-11)14-12(19(20)21)13(16-10-17-14)15-6-4-8-22-2/h10-11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyUQNLBFKHTUPZOF-UHFFFAOYSA-N
XLogP2.07
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23480104
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491913
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23491898) is N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is COCCCNc1ncnc(N2CCCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is UQNLBFKHTUPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-11-5-3-7-18(9-11)14-12(19(20)21)13(16-10-17-14)15-6-4-8-22-2/h10-11H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 309.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).