1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one

About 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one

1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one (PubChem CID 153401178) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one.

Molecular Properties

Compound Name	1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one
PubChem CID	153401178
Molecular Formula	C28H35N7O3
Molecular Weight	517.63 g/mol
Exact Mass	517.28
IUPAC Name	1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one
SMILES	C=NC=C(C)C.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1C.O=C1CCCN1
InChI	InChI=1S/C19H19N5O2.C5H9N.C4H7NO/c1-12-8-14(5-7-17(12)26-3)16-10-20-11-18(23-16)24-19(25)22-15-6-4-13(2)21-9-15;1-5(2)4-6-3;6-4-2-1-3-5-4/h4-11H,1-3H3,(H2,22,23,24,25);4H,3H2,1-2H3;1-3H2,(H,5,6)
InChIKey	NFMJDSUUSZUJJV-UHFFFAOYSA-N
XLogP	5.32
TPSA	130.49 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one?

The IUPAC name of 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one (CID 153401178) is 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one.

What is the SMILES notation for 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one?

The canonical SMILES for 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one is C=NC=C(C)C.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1C.O=C1CCCN1.

What is the InChIKey of 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one?

The InChIKey is NFMJDSUUSZUJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C5H9N.C4H7NO/c1-12-8-14(5-7-17(12)26-3)16-10-20-11-18(23-16)24-19(25)22-15-6-4-13(2)21-9-15;1-5(2)4-6-3;6-4-2-1-3-5-4/h4-11H,1-3H3,(H2,22,23,24,25);4H,3H2,1-2H3;1-3H2,(H,5,6).

What are the key properties of 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one?

1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one has a molecular weight of 517.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one is sourced from PubChem (CID 153401178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).