4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C17H23N5O2 — CID 23491775

IUPAC4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O2/c1-4-5-10-21(3)17-15(22(23)24)16(19-12-20-17)18-11-14-8-6-13(2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19,20)
InChIKeyBFTMZXSYNFELOT-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.54
Rot. Bonds8

About 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23491775) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23491775
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O2/c1-4-5-10-21(3)17-15(22(23)24)16(19-12-20-17)18-11-14-8-6-13(2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19,20)
InChIKeyBFTMZXSYNFELOT-UHFFFAOYSA-N
XLogP3.54
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
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,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750
4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491848
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23491811
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23491775) is 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is BFTMZXSYNFELOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-4-5-10-21(3)17-15(22(23)24)16(19-12-20-17)18-11-14-8-6-13(2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19,20).
What are the key properties of 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 329.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).