6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine

C18H22N4O4 — CID 133459088

IUPAC6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCCC2(C)OCCO2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H22N4O4/c1-3-14-12-16(19-9-8-18(2)25-10-11-26-18)21-17(20-14)13-4-6-15(7-5-13)22(23)24/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyYJDJENDKHSJTCS-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.18
Rot. Bonds7

About 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine

6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 133459088) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID133459088
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCCC2(C)OCCO2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H22N4O4/c1-3-14-12-16(19-9-8-18(2)25-10-11-26-18)21-17(20-14)13-4-6-15(7-5-13)22(23)24/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyYJDJENDKHSJTCS-UHFFFAOYSA-N
XLogP3.18
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 133459201
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133326094
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
6-ethyl-N-[1-(4-methylmorpholin-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386487

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine (CID 133459088) is 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine is CCc1cc(NCCC2(C)OCCO2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is YJDJENDKHSJTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-14-12-16(19-9-8-18(2)25-10-11-26-18)21-17(20-14)13-4-6-15(7-5-13)22(23)24/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 358.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133459088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).