4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine

C9H13N5O2 — CID 80780873

IUPAC4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C9H13N5O2/c1-5(6-2-3-6)13-9-7(14(15)16)8(10)11-4-12-9/h4-6H,2-3H2,1H3,(H3,10,11,12,13)
InChIKeyMFWRZAYQTSXCPY-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.18
Rot. Bonds4

About 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine

4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80780873) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80780873
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C9H13N5O2/c1-5(6-2-3-6)13-9-7(14(15)16)8(10)11-4-12-9/h4-6H,2-3H2,1H3,(H3,10,11,12,13)
InChIKeyMFWRZAYQTSXCPY-UHFFFAOYSA-N
XLogP1.18
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.18
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-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
CID 80803735
N-(dicyclopropylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80897108
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80801401
4-N-[1-(2-fluorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80802205

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine (CID 80780873) is 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine is CC(Nc1ncnc(N)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is MFWRZAYQTSXCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-5(6-2-3-6)13-9-7(14(15)16)8(10)11-4-12-9/h4-6H,2-3H2,1H3,(H3,10,11,12,13).
What are the key properties of 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 223.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80780873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).