ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C18H18N4O2 — CID 4314924

IUPACethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc[nH]c1
InChIInChI=1S/C18H18N4O2/c1-3-24-17(23)15-11(2)20-18-21-13-6-4-5-7-14(13)22(18)16(15)12-8-9-19-10-12/h4-10,16,19H,3H2,1-2H3,(H,20,21)
InChIKeyBHDLVEFAIBKKDJ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.22
Rot. Bonds3

About ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 4314924) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID4314924
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Nameethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc[nH]c1
InChIInChI=1S/C18H18N4O2/c1-3-24-17(23)15-11(2)20-18-21-13-6-4-5-7-14(13)22(18)16(15)12-8-9-19-10-12/h4-10,16,19H,3H2,1-2H3,(H,20,21)
InChIKeyBHDLVEFAIBKKDJ-UHFFFAOYSA-N
XLogP3.22
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 4314924) is ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc[nH]c1.
What is the InChIKey of ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is BHDLVEFAIBKKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-24-17(23)15-11(2)20-18-21-13-6-4-5-7-14(13)22(18)16(15)12-8-9-19-10-12/h4-10,16,19H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(1H-pyrrol-3-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 4314924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).