(E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide

C17H15ClN4O3 — CID 11078860

IUPAC(E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide
SMILESC#CCn1c(=O)c(NC(=O)/C=C/c2cccc(Cl)c2)c(N)n(C)c1=O
InChIInChI=1S/C17H15ClN4O3/c1-3-9-22-16(24)14(15(19)21(2)17(22)25)20-13(23)8-7-11-5-4-6-12(18)10-11/h1,4-8,10H,9,19H2,2H3,(H,20,23)/b8-7+
InChIKeyQLZJBYGUIQKBDG-BQYQJAHWSA-N
MW358.79 g/mol
LogP1.07
Rot. Bonds4

About (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide

(E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 11078860) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide
PubChem CID11078860
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name(E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide
SMILESC#CCn1c(=O)c(NC(=O)/C=C/c2cccc(Cl)c2)c(N)n(C)c1=O
InChIInChI=1S/C17H15ClN4O3/c1-3-9-22-16(24)14(15(19)21(2)17(22)25)20-13(23)8-7-11-5-4-6-12(18)10-11/h1,4-8,10H,9,19H2,2H3,(H,20,23)/b8-7+
InChIKeyQLZJBYGUIQKBDG-BQYQJAHWSA-N
XLogP1.07
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide (CID 11078860) is (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide is C#CCn1c(=O)c(NC(=O)/C=C/c2cccc(Cl)c2)c(N)n(C)c1=O.
What is the InChIKey of (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is QLZJBYGUIQKBDG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-3-9-22-16(24)14(15(19)21(2)17(22)25)20-13(23)8-7-11-5-4-6-12(18)10-11/h1,4-8,10H,9,19H2,2H3,(H,20,23)/b8-7+.
What are the key properties of (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
(E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 358.79 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-methyl-2,4-dioxo-3-prop-2-ynylpyrimidin-5-yl)-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 11078860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).