4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine

C13H13N5O2 — CID 107855427

IUPAC4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2Cc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2/c14-12-11(18(19)20)13(16-7-15-12)17-10-5-8-3-1-2-4-9(8)6-10/h1-4,7,10H,5-6H2,(H3,14,15,16,17)
InChIKeyXQJVQNBUDDVXNM-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.55
Rot. Bonds3

About 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 107855427) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID107855427
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2Cc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2/c14-12-11(18(19)20)13(16-7-15-12)17-10-5-8-3-1-2-4-9(8)6-10/h1-4,7,10H,5-6H2,(H3,14,15,16,17)
InChIKeyXQJVQNBUDDVXNM-UHFFFAOYSA-N
XLogP1.55
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.55
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

4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
3-N-(2,3-dihydro-1H-inden-2-yl)-2-nitrobenzene-1,3-diamine
CID 107855416
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 80805623
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
CID 114122156
4-N-[1-(2-fluorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80802205

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine (CID 107855427) is 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NC2Cc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XQJVQNBUDDVXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-12-11(18(19)20)13(16-7-15-12)17-10-5-8-3-1-2-4-9(8)6-10/h1-4,7,10H,5-6H2,(H3,14,15,16,17).
What are the key properties of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 271.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 107855427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).