2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide

C17H17N5O3 — CID 133278074

IUPAC2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNc1cc(CC)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H17N5O3/c1-3-9-18-16(23)11-19-15-10-13(4-2)20-17(21-15)12-5-7-14(8-6-12)22(24)25/h1,5-8,10H,4,9,11H2,2H3,(H,18,23)(H,19,20,21)
InChIKeyZHZVAQOUJXBFQP-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.78
Rot. Bonds7

About 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide

2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide (PubChem CID 133278074) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
PubChem CID133278074
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNc1cc(CC)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H17N5O3/c1-3-9-18-16(23)11-19-15-10-13(4-2)20-17(21-15)12-5-7-14(8-6-12)22(24)25/h1,5-8,10H,4,9,11H2,2H3,(H,18,23)(H,19,20,21)
InChIKeyZHZVAQOUJXBFQP-UHFFFAOYSA-N
XLogP1.78
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
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
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
CID 60567641
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133326094
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 100670022
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 133274792
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386171

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide (CID 133278074) is 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNc1cc(CC)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
The InChIKey is ZHZVAQOUJXBFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-9-18-16(23)11-19-15-10-13(4-2)20-17(21-15)12-5-7-14(8-6-12)22(24)25/h1,5-8,10H,4,9,11H2,2H3,(H,18,23)(H,19,20,21).
What are the key properties of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide has a molecular weight of 339.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 133278074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).