4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile

C12H9BrN4O — CID 82168376

IUPAC4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(COc2ccccc2Br)nc1N
InChIInChI=1S/C12H9BrN4O/c13-9-3-1-2-4-10(9)18-7-11-16-6-8(5-14)12(15)17-11/h1-4,6H,7H2,(H2,15,16,17)
InChIKeyYPSLFJUIEATUQR-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.27
Rot. Bonds3

About 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile

4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile (PubChem CID 82168376) has the molecular formula C12H9BrN4O and a molecular weight of 305.13 g/mol. Its IUPAC name is 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile
PubChem CID82168376
Molecular FormulaC12H9BrN4O
Molecular Weight305.13 g/mol
Exact Mass304.00
IUPAC Name4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(COc2ccccc2Br)nc1N
InChIInChI=1S/C12H9BrN4O/c13-9-3-1-2-4-10(9)18-7-11-16-6-8(5-14)12(15)17-11/h1-4,6H,7H2,(H2,15,16,17)
InChIKeyYPSLFJUIEATUQR-UHFFFAOYSA-N
XLogP2.27
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[2-(2-fluorophenoxy)ethyl]pyrimidine-5-carbonitrile
CID 82168405
2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
CID 63220872
4-amino-2-[2-(4-methylphenoxy)ethyl]pyrimidine-5-carbonitrile
CID 82168391
4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
CID 66065637
4-[(2-bromophenoxy)methyl]-1,3-oxazol-2-amine
CID 117190937
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
(2-bromophenoxy)methanamine
CID 57278354
4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 17430175
2-[(5-methyl-1,2,4-thiadiazol-3-yl)methoxy]benzonitrile
CID 59957028
2-[(2-aminophenoxy)methyl]quinazolin-4-amine
CID 61026770
5-[(2-bromophenoxy)methyl]-2-methyltetrazole
CID 107043106
5-[(2-bromophenoxy)methyl]-N-methylpyrazin-2-amine
CID 103058498

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile (CID 82168376) is 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile is N#Cc1cnc(COc2ccccc2Br)nc1N.
What is the InChIKey of 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile?
The InChIKey is YPSLFJUIEATUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-9-3-1-2-4-10(9)18-7-11-16-6-8(5-14)12(15)17-11/h1-4,6H,7H2,(H2,15,16,17).
What are the key properties of 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile?
4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile has a molecular weight of 305.13 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 82168376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).