4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid

C19H13BrN4O3 — CID 155554369

IUPAC4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(N)n2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O3/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)18-23-9-15(19(25)26)17(22)24-18/h1-7,9H,10H2,(H,25,26)(H2,22,23,24)
InChIKeyBBEWGJLGZHGIND-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.64
Rot. Bonds5

About 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid

4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid (PubChem CID 155554369) has the molecular formula C19H13BrN4O3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid
PubChem CID155554369
Molecular FormulaC19H13BrN4O3
Molecular Weight425.24 g/mol
Exact Mass424.02
IUPAC Name4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(N)n2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O3/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)18-23-9-15(19(25)26)17(22)24-18/h1-7,9H,10H2,(H,25,26)(H2,22,23,24)
InChIKeyBBEWGJLGZHGIND-UHFFFAOYSA-N
XLogP3.64
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid (CID 155554369) is 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)c(N)n2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid?
The InChIKey is BBEWGJLGZHGIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O3/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)18-23-9-15(19(25)26)17(22)24-18/h1-7,9H,10H2,(H,25,26)(H2,22,23,24).
What are the key properties of 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid?
4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid has a molecular weight of 425.24 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[(4-bromophenyl)methoxy]-3-cyanophenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155554369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).