5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine

C15H18N4O2 — CID 133418155

IUPAC5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
SMILESCc1cnc(NCCCCc2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C15H18N4O2/c1-12-10-17-15(18-11-12)16-9-3-2-4-13-5-7-14(8-6-13)19(20)21/h5-8,10-11H,2-4,9H2,1H3,(H,16,17,18)
InChIKeyZVOSSEFZWQMGID-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.13
Rot. Bonds7

About 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine

5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine (PubChem CID 133418155) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
PubChem CID133418155
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
SMILESCc1cnc(NCCCCc2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C15H18N4O2/c1-12-10-17-15(18-11-12)16-9-3-2-4-13-5-7-14(8-6-13)19(20)21/h5-8,10-11H,2-4,9H2,1H3,(H,16,17,18)
InChIKeyZVOSSEFZWQMGID-UHFFFAOYSA-N
XLogP3.13
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
5-methyl-N-(3-phenylpropyl)pyrimidin-2-amine
CID 63208283
4-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 62958039
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene
CID 56794321
N-[3-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 133287452
1,1-dimethyl-2-[3-(4-nitrophenyl)propyl]hydrazine
CID 67655342
5-methyl-N-octylpyrimidin-2-amine
CID 115568974
N-(4-butylphenyl)-5-nitropyrimidin-2-amine
CID 133466896

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine (CID 133418155) is 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine is Cc1cnc(NCCCCc2ccc([N+](=O)[O-])cc2)nc1.
What is the InChIKey of 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine?
The InChIKey is ZVOSSEFZWQMGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-12-10-17-15(18-11-12)16-9-3-2-4-13-5-7-14(8-6-13)19(20)21/h5-8,10-11H,2-4,9H2,1H3,(H,16,17,18).
What are the key properties of 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine?
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine has a molecular weight of 286.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine is sourced from PubChem (CID 133418155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).