N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C15H19N5O3 — CID 23491913

IUPACN-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(NCc3ccco3)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N5O3/c1-11-4-2-6-19(9-11)15-13(20(21)22)14(17-10-18-15)16-8-12-5-3-7-23-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3,(H,16,17,18)
InChIKeyFCSSEPROUWKXIL-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.83
Rot. Bonds5

About N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23491913) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23491913
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(NCc3ccco3)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N5O3/c1-11-4-2-6-19(9-11)15-13(20(21)22)14(17-10-18-15)16-8-12-5-3-7-23-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3,(H,16,17,18)
InChIKeyFCSSEPROUWKXIL-UHFFFAOYSA-N
XLogP2.83
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
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
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491920
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-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23492028
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23491913) is N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCN(c2ncnc(NCc3ccco3)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is FCSSEPROUWKXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-11-4-2-6-19(9-11)15-13(20(21)22)14(17-10-18-15)16-8-12-5-3-7-23-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3,(H,16,17,18).
What are the key properties of N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 317.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).