methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate

C21H26N4O6 — CID 2528685

IUPACmethyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(C(=O)OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O6/c1-4-11-25-18(22)17(19(27)23-21(25)29)24(12-13-30-2)16(26)10-7-14-5-8-15(9-6-14)20(28)31-3/h5-10H,4,11-13,22H2,1-3H3,(H,23,27,29)/b10-7+
InChIKeyZGRQAQNIECKFBY-JXMROGBWSA-N
MW430.46 g/mol
LogP1.01
Rot. Bonds9

About methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 2528685) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID2528685
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Namemethyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(C(=O)OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O6/c1-4-11-25-18(22)17(19(27)23-21(25)29)24(12-13-30-2)16(26)10-7-14-5-8-15(9-6-14)20(28)31-3/h5-10H,4,11-13,22H2,1-3H3,(H,23,27,29)/b10-7+
InChIKeyZGRQAQNIECKFBY-JXMROGBWSA-N
XLogP1.01
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate (CID 2528685) is methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate is CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(C(=O)OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZGRQAQNIECKFBY-JXMROGBWSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-4-11-25-18(22)17(19(27)23-21(25)29)24(12-13-30-2)16(26)10-7-14-5-8-15(9-6-14)20(28)31-3/h5-10H,4,11-13,22H2,1-3H3,(H,23,27,29)/b10-7+.
What are the key properties of methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 430.46 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2528685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).