6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine

C18H19N5O2S — CID 133326094

IUPAC6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ncc(CC)s2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H19N5O2S/c1-3-13-9-16(19-11-17-20-10-15(4-2)26-17)22-18(21-13)12-5-7-14(8-6-12)23(24)25/h5-10H,3-4,11H2,1-2H3,(H,19,21,22)
InChIKeyASXOOFSQMBBFTO-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.25
Rot. Bonds7

About 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine

6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 133326094) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID133326094
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ncc(CC)s2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H19N5O2S/c1-3-13-9-16(19-11-17-20-10-15(4-2)26-17)22-18(21-13)12-5-7-14(8-6-12)23(24)25/h5-10H,3-4,11H2,1-2H3,(H,19,21,22)
InChIKeyASXOOFSQMBBFTO-UHFFFAOYSA-N
XLogP4.25
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.25
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'}

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Related Compounds

6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-pyridin-4-ylpyrimidin-4-amine
CID 133326062
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133459088
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386171
(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]-1-(4-fluorophenyl)ethanol
CID 60567668
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine (CID 133326094) is 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine is CCc1cc(NCc2ncc(CC)s2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is ASXOOFSQMBBFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-3-13-9-16(19-11-17-20-10-15(4-2)26-17)22-18(21-13)12-5-7-14(8-6-12)23(24)25/h5-10H,3-4,11H2,1-2H3,(H,19,21,22).
What are the key properties of 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 369.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133326094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).