1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C15H23N5O4 — CID 23491857

IUPAC1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCCCN(C)c1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O4/c1-3-4-7-18(2)13-12(20(23)24)14(17-10-16-13)19-8-5-11(6-9-19)15(21)22/h10-11H,3-9H2,1-2H3,(H,21,22)
InChIKeyBDKXPNDVROKHSZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.92
Rot. Bonds7

About 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 23491857) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID23491857
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCCCN(C)c1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O4/c1-3-4-7-18(2)13-12(20(23)24)14(17-10-16-13)19-8-5-11(6-9-19)15(21)22/h10-11H,3-9H2,1-2H3,(H,21,22)
InChIKeyBDKXPNDVROKHSZ-UHFFFAOYSA-N
XLogP1.92
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.92
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

6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 3747551
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 91336843
ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397

Frequently Asked Questions

What is the IUPAC name of 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 23491857) is 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is CCCCN(C)c1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BDKXPNDVROKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-3-4-7-18(2)13-12(20(23)24)14(17-10-16-13)19-8-5-11(6-9-19)15(21)22/h10-11H,3-9H2,1-2H3,(H,21,22).
What are the key properties of 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23491857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).