2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine

C14H21N7O2 — CID 133477506

IUPAC2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nn(C(C)(C)C)cc1C(C)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H21N7O2/c1-8(10-7-20(14(3,4)5)19-9(10)2)17-13-16-6-11(21(22)23)12(15)18-13/h6-8H,1-5H3,(H3,15,16,17,18)
InChIKeyMBLNADZWHUHWPH-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.40
Rot. Bonds4

About 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine

2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133477506) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133477506
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nn(C(C)(C)C)cc1C(C)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H21N7O2/c1-8(10-7-20(14(3,4)5)19-9(10)2)17-13-16-6-11(21(22)23)12(15)18-13/h6-8H,1-5H3,(H3,15,16,17,18)
InChIKeyMBLNADZWHUHWPH-UHFFFAOYSA-N
XLogP2.40
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
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'}

Analyze 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine 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

5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 71976838
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
CID 126758593
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133477638
6-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-N-ethylpyridine-3-carboxamide
CID 133477615

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 133477506) is 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine is Cc1nn(C(C)(C)C)cc1C(C)Nc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is MBLNADZWHUHWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-8(10-7-20(14(3,4)5)19-9(10)2)17-13-16-6-11(21(22)23)12(15)18-13/h6-8H,1-5H3,(H3,15,16,17,18).
What are the key properties of 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 319.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133477506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).