N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine

C14H21N5O4 — CID 3747551

IUPACN-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
SMILESCN(CC1OCCO1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-17(9-11-22-7-8-23-11)13-12(19(20)21)14(16-10-15-13)18-5-3-2-4-6-18/h10-11H,2-9H2,1H3
InChIKeyNDMVAXYRLLEXII-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.18
Rot. Bonds5

About N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine

N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 3747551) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID3747551
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC NameN-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
SMILESCN(CC1OCCO1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-17(9-11-22-7-8-23-11)13-12(19(20)21)14(16-10-15-13)18-5-3-2-4-6-18/h10-11H,2-9H2,1H3
InChIKeyNDMVAXYRLLEXII-UHFFFAOYSA-N
XLogP1.18
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23491857
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine
CID 3817334
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62102507
N,N-diethyl-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23488659
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine (CID 3747551) is N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine is CN(CC1OCCO1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is NDMVAXYRLLEXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-17(9-11-22-7-8-23-11)13-12(19(20)21)14(16-10-15-13)18-5-3-2-4-6-18/h10-11H,2-9H2,1H3.
What are the key properties of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 323.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 3747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).