6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine

C11H17N5O2 — CID 23486666

IUPAC6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(NCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2/c1-3-5-7-13-11-9(16(17)18)10(12-6-4-2)14-8-15-11/h4,8H,2-3,5-7H2,1H3,(H2,12,13,14,15)
InChIKeyHOPMUSJBIZMZST-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.19
Rot. Bonds8

About 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine

6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 23486666) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID23486666
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(NCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2/c1-3-5-7-13-11-9(16(17)18)10(12-6-4-2)14-8-15-11/h4,8H,2-3,5-7H2,1H3,(H2,12,13,14,15)
InChIKeyHOPMUSJBIZMZST-UHFFFAOYSA-N
XLogP2.19
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487909
6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487907
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine (CID 23486666) is 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1ncnc(NCCCC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is HOPMUSJBIZMZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-3-5-7-13-11-9(16(17)18)10(12-6-4-2)14-8-15-11/h4,8H,2-3,5-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 251.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 23486666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).