6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

C14H17N5O3 — CID 82454654

IUPAC6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCCCCOc1ncnc(NCc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3/c1-2-3-8-22-14-12(19(20)21)13(17-10-18-14)16-9-11-4-6-15-7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,16,17,18)
InChIKeyUGWSQBMJPMSKGG-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.57
Rot. Bonds8

About 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 82454654) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
PubChem CID82454654
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCCCCOc1ncnc(NCc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3/c1-2-3-8-22-14-12(19(20)21)13(17-10-18-14)16-9-11-4-6-15-7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,16,17,18)
InChIKeyUGWSQBMJPMSKGG-UHFFFAOYSA-N
XLogP2.57
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.57
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'}

Analyze 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482023
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
6-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (CID 82454654) is 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is CCCCOc1ncnc(NCc2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is UGWSQBMJPMSKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-2-3-8-22-14-12(19(20)21)13(17-10-18-14)16-9-11-4-6-15-7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,16,17,18).
What are the key properties of 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 303.32 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 82454654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).