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

C28H35N7O3 — CID 153401178

IUPAC1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one
SMILESC=NC=C(C)C.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1C.O=C1CCCN1
InChIInChI=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)
InChIKeyNFMJDSUUSZUJJV-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.32
Rot. Bonds5

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 Name1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one
PubChem CID153401178
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name1-[6-(4-methoxy-3-methylphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;pyrrolidin-2-one
SMILESC=NC=C(C)C.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1C.O=C1CCCN1
InChIInChI=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)
InChIKeyNFMJDSUUSZUJJV-UHFFFAOYSA-N
XLogP5.32
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).