(3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

About (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 89204445) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name	(3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID	89204445
Molecular Formula	C28H27N5O4
Molecular Weight	497.56 g/mol
Exact Mass	497.21
IUPAC Name	(3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES	COc1cccc(CCC2=C(C(=O)OCc3cccc(N)c3)C(c3c[nH]c4ncccc34)NC(=O)N2)c1
InChI	InChI=1S/C28H27N5O4/c1-36-20-8-3-5-17(14-20)10-11-23-24(27(34)37-16-18-6-2-7-19(29)13-18)25(33-28(35)32-23)22-15-31-26-21(22)9-4-12-30-26/h2-9,12-15,25H,10-11,16,29H2,1H3,(H,30,31)(H2,32,33,35)
InChIKey	IUKFLFIBANXOCJ-UHFFFAOYSA-N
XLogP	4.14
TPSA	131.36 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 89204445) is (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3cccc(N)c3)C(c3c[nH]c4ncccc34)NC(=O)N2)c1.

What is the InChIKey of (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is IUKFLFIBANXOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-36-20-8-3-5-17(14-20)10-11-23-24(27(34)37-16-18-6-2-7-19(29)13-18)25(33-28(35)32-23)22-15-31-26-21(22)9-4-12-30-26/h2-9,12-15,25H,10-11,16,29H2,1H3,(H,30,31)(H2,32,33,35).

What are the key properties of (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

(3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 89204445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).