(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine

C14H16N4O2 — CID 103431949

IUPAC(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc([C@H](C)N)c(C)n1
InChIInChI=1S/C14H16N4O2/c1-8-4-5-11(18(19)20)6-12(8)14-16-7-13(9(2)15)10(3)17-14/h4-7,9H,15H2,1-3H3/t9-/m0/s1
InChIKeyVXKGNXNEWZFDQI-VIFPVBQESA-N
MW272.31 g/mol
LogP2.69
Rot. Bonds3

About (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine

(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine (PubChem CID 103431949) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine
PubChem CID103431949
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc([C@H](C)N)c(C)n1
InChIInChI=1S/C14H16N4O2/c1-8-4-5-11(18(19)20)6-12(8)14-16-7-13(9(2)15)10(3)17-14/h4-7,9H,15H2,1-3H3/t9-/m0/s1
InChIKeyVXKGNXNEWZFDQI-VIFPVBQESA-N
XLogP2.69
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.69
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

5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 62771216
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 66304278
1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine
CID 62758102
[2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]hydrazine
CID 62250526
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
CID 106512151
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
CID 113415719
N-ethyl-1-[4-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanamine
CID 62771904
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine (CID 103431949) is (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine is Cc1ccc([N+](=O)[O-])cc1-c1ncc([C@H](C)N)c(C)n1.
What is the InChIKey of (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine?
The InChIKey is VXKGNXNEWZFDQI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N4O2/c1-8-4-5-11(18(19)20)6-12(8)14-16-7-13(9(2)15)10(3)17-14/h4-7,9H,15H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine?
(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine has a molecular weight of 272.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 103431949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).