(E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

C23H23N5O4 — CID 139490504

IUPAC(E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3[nH]c(=O)n(CCN)c(=O)c3c2)oc2ccccc12
InChIInChI=1S/C23H23N5O4/c1-14-16-5-3-4-6-18(16)32-19(14)13-27(2)20(29)8-7-15-11-17-21(25-12-15)26-23(31)28(10-9-24)22(17)30/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,25,26,31)/b8-7+
InChIKeyBCGJUNLHRCVAOU-BQYQJAHWSA-N
MW433.47 g/mol
LogP1.77
Rot. Bonds6

About (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 139490504) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID139490504
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3[nH]c(=O)n(CCN)c(=O)c3c2)oc2ccccc12
InChIInChI=1S/C23H23N5O4/c1-14-16-5-3-4-6-18(16)32-19(14)13-27(2)20(29)8-7-15-11-17-21(25-12-15)26-23(31)28(10-9-24)22(17)30/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,25,26,31)/b8-7+
InChIKeyBCGJUNLHRCVAOU-BQYQJAHWSA-N
XLogP1.77
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 139490504) is (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3[nH]c(=O)n(CCN)c(=O)c3c2)oc2ccccc12.
What is the InChIKey of (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is BCGJUNLHRCVAOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-14-16-5-3-4-6-18(16)32-19(14)13-27(2)20(29)8-7-15-11-17-21(25-12-15)26-23(31)28(10-9-24)22(17)30/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,25,26,31)/b8-7+.
What are the key properties of (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 433.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-aminoethyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 139490504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).