1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one

C28H34ClN7O3 — CID 153401155

IUPAC1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one
SMILESC=NC=C(C)C.CN1CCCC1=O.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1Cl
InChIInChI=1S/C18H16ClN5O2.C5H9NO.C5H9N/c1-11-3-5-13(8-21-11)22-18(25)24-17-10-20-9-15(23-17)12-4-6-16(26-2)14(19)7-12;1-6-4-2-3-5(6)7;1-5(2)4-6-3/h3-10H,1-2H3,(H2,22,23,24,25);2-4H2,1H3;4H,3H2,1-2H3
InChIKeySEHLKPHYBKFWJP-UHFFFAOYSA-N
MW552.08 g/mol
LogP6.00
Rot. Bonds5

About 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one

1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one (PubChem CID 153401155) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one
PubChem CID153401155
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Name1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one
SMILESC=NC=C(C)C.CN1CCCC1=O.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1Cl
InChIInChI=1S/C18H16ClN5O2.C5H9NO.C5H9N/c1-11-3-5-13(8-21-11)22-18(25)24-17-10-20-9-15(23-17)12-4-6-16(26-2)14(19)7-12;1-6-4-2-3-5(6)7;1-5(2)4-6-3/h3-10H,1-2H3,(H2,22,23,24,25);2-4H2,1H3;4H,3H2,1-2H3
InChIKeySEHLKPHYBKFWJP-UHFFFAOYSA-N
XLogP6.00
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 56.00
H-Bond Donors ≤ 52
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-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one?
The IUPAC name of 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one (CID 153401155) is 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one?
The canonical SMILES for 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one is C=NC=C(C)C.CN1CCCC1=O.COc1ccc(-c2cncc(NC(=O)Nc3ccc(C)nc3)n2)cc1Cl.
What is the InChIKey of 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one?
The InChIKey is SEHLKPHYBKFWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2.C5H9NO.C5H9N/c1-11-3-5-13(8-21-11)22-18(25)24-17-10-20-9-15(23-17)12-4-6-16(26-2)14(19)7-12;1-6-4-2-3-5(6)7;1-5(2)4-6-3/h3-10H,1-2H3,(H2,22,23,24,25);2-4H2,1H3;4H,3H2,1-2H3.
What are the key properties of 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one?
1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one has a molecular weight of 552.08 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea;N-(2-methylprop-1-enyl)methanimine;1-methylpyrrolidin-2-one is sourced from PubChem (CID 153401155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).