2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

C18H13BrN4O2 — CID 121330356

IUPAC2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(Br)nc2c(C(=O)Nc3ccc(-c4cocn4)cc3)ccn12
InChIInChI=1S/C18H13BrN4O2/c1-11-8-16(19)22-17-14(6-7-23(11)17)18(24)21-13-4-2-12(3-5-13)15-9-25-10-20-15/h2-10H,1H3,(H,21,24)
InChIKeyNCBQNWCYHDQWPD-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.31
Rot. Bonds3

About 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330356) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330356
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC Name2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(Br)nc2c(C(=O)Nc3ccc(-c4cocn4)cc3)ccn12
InChIInChI=1S/C18H13BrN4O2/c1-11-8-16(19)22-17-14(6-7-23(11)17)18(24)21-13-4-2-12(3-5-13)15-9-25-10-20-15/h2-10H,1H3,(H,21,24)
InChIKeyNCBQNWCYHDQWPD-UHFFFAOYSA-N
XLogP4.31
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330356) is 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(Br)nc2c(C(=O)Nc3ccc(-c4cocn4)cc3)ccn12.
What is the InChIKey of 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is NCBQNWCYHDQWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c1-11-8-16(19)22-17-14(6-7-23(11)17)18(24)21-13-4-2-12(3-5-13)15-9-25-10-20-15/h2-10H,1H3,(H,21,24).
What are the key properties of 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 397.23 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[4-(1,3-oxazol-4-yl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).