N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine

C13H14BrN3O — CID 66329969

IUPACN-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NCc2cccc(Br)c2)ncn1
InChIInChI=1S/C13H14BrN3O/c1-2-18-13-7-12(16-9-17-13)15-8-10-4-3-5-11(14)6-10/h3-7,9H,2,8H2,1H3,(H,15,16,17)
InChIKeyCKCUREOXHXRDPL-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.25
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine

N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine (PubChem CID 66329969) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
PubChem CID66329969
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NCc2cccc(Br)c2)ncn1
InChIInChI=1S/C13H14BrN3O/c1-2-18-13-7-12(16-9-17-13)15-8-10-4-3-5-11(14)6-10/h3-7,9H,2,8H2,1H3,(H,15,16,17)
InChIKeyCKCUREOXHXRDPL-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327634
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
6-ethoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrimidin-4-amine
CID 91660997
N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
CID 66332407
N-[(3-bromophenyl)methyl]pyrimidin-4-amine
CID 61401223
N-[(3-bromophenyl)methyl]-4-methylpyridin-2-amine
CID 53414444
6-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 66328025
N-[(3-bromophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133304157
4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 115612215
2-N-[(3-bromophenyl)methyl]-6-ethoxy-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80777916
4-N-[(3-bromophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80794434
6-ethoxy-N-(3-phenylpropyl)pyrimidin-4-amine
CID 66328382

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine (CID 66329969) is N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine is CCOc1cc(NCc2cccc(Br)c2)ncn1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine?
The InChIKey is CKCUREOXHXRDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-18-13-7-12(16-9-17-13)15-8-10-4-3-5-11(14)6-10/h3-7,9H,2,8H2,1H3,(H,15,16,17).
What are the key properties of N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine?
N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine has a molecular weight of 308.18 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine is sourced from PubChem (CID 66329969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).