2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine

C13H15BrN4O — CID 112885810

IUPAC2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1ccnc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C13H15BrN4O/c1-19-8-7-15-12-5-6-16-13(18-12)17-11-4-2-3-10(14)9-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyASANOKYWAFKSSB-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.04
Rot. Bonds6

About 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine

2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 112885810) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
PubChem CID112885810
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1ccnc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C13H15BrN4O/c1-19-8-7-15-12-5-6-16-13(18-12)17-11-4-2-3-10(14)9-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyASANOKYWAFKSSB-UHFFFAOYSA-N
XLogP3.04
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-bromophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895439
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899325
2-N-(2-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885809
5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943630
4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911841
2-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904556
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
4-N-(3-bromophenyl)-6-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880351
4-N-(2-phenoxyethyl)-2-N-phenylpyrimidine-2,4-diamine
CID 117083720
4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856981

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 112885810) is 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCNc1ccnc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is ASANOKYWAFKSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-19-8-7-15-12-5-6-16-13(18-12)17-11-4-2-3-10(14)9-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 323.19 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112885810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).