methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate

C22H24N6O2 — CID 58336280

IUPACmethyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCCC2)nc(/C=C/c2nc(N(C)C)c3ccccc3n2)n1
InChIInChI=1S/C22H24N6O2/c1-27(2)21-15-8-4-5-9-16(15)23-19(26-21)11-10-18-24-17(22(29)30-3)14-20(25-18)28-12-6-7-13-28/h4-5,8-11,14H,6-7,12-13H2,1-3H3/b11-10+
InChIKeyYBUKSJWSZSFRRV-ZHACJKMWSA-N
MW404.47 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate

methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate (PubChem CID 58336280) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate
PubChem CID58336280
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Namemethyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCCC2)nc(/C=C/c2nc(N(C)C)c3ccccc3n2)n1
InChIInChI=1S/C22H24N6O2/c1-27(2)21-15-8-4-5-9-16(15)23-19(26-21)11-10-18-24-17(22(29)30-3)14-20(25-18)28-12-6-7-13-28/h4-5,8-11,14H,6-7,12-13H2,1-3H3/b11-10+
InChIKeyYBUKSJWSZSFRRV-ZHACJKMWSA-N
XLogP3.04
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate (CID 58336280) is methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate is COC(=O)c1cc(N2CCCC2)nc(/C=C/c2nc(N(C)C)c3ccccc3n2)n1.
What is the InChIKey of methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The InChIKey is YBUKSJWSZSFRRV-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-27(2)21-15-8-4-5-9-16(15)23-19(26-21)11-10-18-24-17(22(29)30-3)14-20(25-18)28-12-6-7-13-28/h4-5,8-11,14H,6-7,12-13H2,1-3H3/b11-10+.
What are the key properties of methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 58336280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).