1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine

C15H18N4O2 — CID 62758102

IUPAC1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(-c2cc([N+](=O)[O-])ccc2C)nc1
InChIInChI=1S/C15H18N4O2/c1-3-12(16)6-11-8-17-15(18-9-11)14-7-13(19(20)21)5-4-10(14)2/h4-5,7-9,12H,3,6,16H2,1-2H3
InChIKeyDMYJJAVNWCGDGO-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.64
Rot. Bonds5

About 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine

1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine (PubChem CID 62758102) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine
PubChem CID62758102
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(-c2cc([N+](=O)[O-])ccc2C)nc1
InChIInChI=1S/C15H18N4O2/c1-3-12(16)6-11-8-17-15(18-9-11)14-7-13(19(20)21)5-4-10(14)2/h4-5,7-9,12H,3,6,16H2,1-2H3
InChIKeyDMYJJAVNWCGDGO-UHFFFAOYSA-N
XLogP2.64
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine
CID 103431949
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 66304278
5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 62771216
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
1-[2-(3-methylphenyl)pyrimidin-5-yl]butan-2-amine
CID 62757551
1-(6-nitroquinolin-2-yl)butan-2-amine
CID 63197200
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352555
1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
CID 79523633
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
CID 106512151
[2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]hydrazine
CID 62250526

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine?
The IUPAC name of 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine (CID 62758102) is 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine.
What is the SMILES notation for 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine?
The canonical SMILES for 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine is CCC(N)Cc1cnc(-c2cc([N+](=O)[O-])ccc2C)nc1.
What is the InChIKey of 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine?
The InChIKey is DMYJJAVNWCGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-12(16)6-11-8-17-15(18-9-11)14-7-13(19(20)21)5-4-10(14)2/h4-5,7-9,12H,3,6,16H2,1-2H3.
What are the key properties of 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine?
1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine has a molecular weight of 286.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine is sourced from PubChem (CID 62758102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).