4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine

C9H15N5O2 — CID 80798432

IUPAC4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)(C)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N5O2/c1-9(2,3)4-11-8-6(14(15)16)7(10)12-5-13-8/h5H,4H2,1-3H3,(H3,10,11,12,13)
InChIKeyAVGXVWNCVSRDOC-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.42
Rot. Bonds3

About 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80798432) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80798432
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)(C)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N5O2/c1-9(2,3)4-11-8-6(14(15)16)7(10)12-5-13-8/h5H,4H2,1-3H3,(H3,10,11,12,13)
InChIKeyAVGXVWNCVSRDOC-UHFFFAOYSA-N
XLogP1.42
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 80846201

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine (CID 80798432) is 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine is CC(C)(C)CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is AVGXVWNCVSRDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-9(2,3)4-11-8-6(14(15)16)7(10)12-5-13-8/h5H,4H2,1-3H3,(H3,10,11,12,13).
What are the key properties of 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 225.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80798432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).