6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

C13H14N4O2 — CID 55083921

IUPAC6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCCc1cc(NCc2cccc([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C13H14N4O2/c1-2-11-7-13(16-9-15-11)14-8-10-4-3-5-12(6-10)17(18)19/h3-7,9H,2,8H2,1H3,(H,14,15,16)
InChIKeyMVPXMVCVTLOVCE-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.56
Rot. Bonds5

About 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 55083921) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID55083921
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCCc1cc(NCc2cccc([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C13H14N4O2/c1-2-11-7-13(16-9-15-11)14-8-10-4-3-5-12(6-10)17(18)19/h3-7,9H,2,8H2,1H3,(H,14,15,16)
InChIKeyMVPXMVCVTLOVCE-UHFFFAOYSA-N
XLogP2.56
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.56
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

2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
CID 106194863
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 106194828
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
6-ethyl-N-[(6-methyl-2-pyridinyl)methyl]pyrimidin-4-amine
CID 55057435

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (CID 55083921) is 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is CCc1cc(NCc2cccc([N+](=O)[O-])c2)ncn1.
What is the InChIKey of 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is MVPXMVCVTLOVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-11-7-13(16-9-15-11)14-8-10-4-3-5-12(6-10)17(18)19/h3-7,9H,2,8H2,1H3,(H,14,15,16).
What are the key properties of 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 258.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 55083921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).