N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide

C21H18F2N4O — CID 10249194

IUPACN-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=NC2=C(C1)N=CN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C21H18F2N4O/c22-16-7-6-15(8-17(16)23)11-27-12-20-18(25-13-27)9-19(26-20)21(28)24-10-14-4-2-1-3-5-14/h1-8,13H,9-12H2,(H,24,28)
InChIKeyQOXCEJSXJAEXOV-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.18
Rot. Bonds5

About N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide

N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide (PubChem CID 10249194) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide
PubChem CID10249194
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=NC2=C(C1)N=CN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C21H18F2N4O/c22-16-7-6-15(8-17(16)23)11-27-12-20-18(25-13-27)9-19(26-20)21(28)24-10-14-4-2-1-3-5-14/h1-8,13H,9-12H2,(H,24,28)
InChIKeyQOXCEJSXJAEXOV-UHFFFAOYSA-N
XLogP3.18
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide (CID 10249194) is N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide is O=C(NCc1ccccc1)C1=NC2=C(C1)N=CN(Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is QOXCEJSXJAEXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c22-16-7-6-15(8-17(16)23)11-27-12-20-18(25-13-27)9-19(26-20)21(28)24-10-14-4-2-1-3-5-14/h1-8,13H,9-12H2,(H,24,28).
What are the key properties of N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide?
N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3,4-difluorophenyl)methyl]-4,7-dihydropyrrolo[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 10249194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).