7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide

C18H18BrN3O3 — CID 170354818

IUPAC7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(Br)n3cnc(C)cc23)c(OC)c1
InChIInChI=1S/C18H18BrN3O3/c1-11-6-15-14(8-17(19)22(15)10-21-11)18(23)20-9-12-4-5-13(24-2)7-16(12)25-3/h4-8,10H,9H2,1-3H3,(H,20,23)
InChIKeyGVEAKOITWGYUTA-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.35
Rot. Bonds5

About 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide

7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide (PubChem CID 170354818) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide
PubChem CID170354818
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(Br)n3cnc(C)cc23)c(OC)c1
InChIInChI=1S/C18H18BrN3O3/c1-11-6-15-14(8-17(19)22(15)10-21-11)18(23)20-9-12-4-5-13(24-2)7-16(12)25-3/h4-8,10H,9H2,1-3H3,(H,20,23)
InChIKeyGVEAKOITWGYUTA-UHFFFAOYSA-N
XLogP3.35
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170354594
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
4-amino-N-[(2,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 81235643
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 46291486
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246
N-[(2,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 71896744
N-[(2,4-dimethoxyphenyl)methyl]-2-iodo-3-methylbenzamide
CID 46453624
N-[(2,4-dimethoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 47338634
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
CID 77094958
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,4-dimethoxybenzamide
CID 19294375

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide?
The IUPAC name of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide (CID 170354818) is 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cc(Br)n3cnc(C)cc23)c(OC)c1.
What is the InChIKey of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide?
The InChIKey is GVEAKOITWGYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-11-6-15-14(8-17(19)22(15)10-21-11)18(23)20-9-12-4-5-13(24-2)7-16(12)25-3/h4-8,10H,9H2,1-3H3,(H,20,23).
What are the key properties of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide?
7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide has a molecular weight of 404.26 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide is sourced from PubChem (CID 170354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).