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

C19H23ClN4O4 — CID 2529107

IUPAC(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23ClN4O4/c1-3-9-24-17(21)16(18(26)22-19(24)27)23(10-11-28-2)15(25)8-7-13-5-4-6-14(20)12-13/h4-8,12H,3,9-11,21H2,1-2H3,(H,22,26,27)/b8-7+
InChIKeyOCVMRYOFJJAWKV-BQYQJAHWSA-N
MW406.87 g/mol
LogP1.88
Rot. Bonds8

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

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 2529107) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID2529107
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23ClN4O4/c1-3-9-24-17(21)16(18(26)22-19(24)27)23(10-11-28-2)15(25)8-7-13-5-4-6-14(20)12-13/h4-8,12H,3,9-11,21H2,1-2H3,(H,22,26,27)/b8-7+
InChIKeyOCVMRYOFJJAWKV-BQYQJAHWSA-N
XLogP1.88
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 2529107) is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide is CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is OCVMRYOFJJAWKV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-3-9-24-17(21)16(18(26)22-19(24)27)23(10-11-28-2)15(25)8-7-13-5-4-6-14(20)12-13/h4-8,12H,3,9-11,21H2,1-2H3,(H,22,26,27)/b8-7+.
What are the key properties of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 406.87 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 2529107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).