4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine

C14H17BrN4O — CID 112869563

IUPAC4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
SMILESCOCCNc1cc(Nc2ccc(Br)cc2)nc(C)n1
InChIInChI=1S/C14H17BrN4O/c1-10-17-13(16-7-8-20-2)9-14(18-10)19-12-5-3-11(15)4-6-12/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyUSBGVTRITIIFEB-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.35
Rot. Bonds6

About 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine

4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112869563) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112869563
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
SMILESCOCCNc1cc(Nc2ccc(Br)cc2)nc(C)n1
InChIInChI=1S/C14H17BrN4O/c1-10-17-13(16-7-8-20-2)9-14(18-10)19-12-5-3-11(15)4-6-12/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyUSBGVTRITIIFEB-UHFFFAOYSA-N
XLogP3.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.35
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

6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856761
4-N-(4-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870290
6-N-(2-methoxyethyl)-2-methyl-4-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
CID 112869597
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
4-N-(3,5-dimethylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine
CID 112869720
4-N-(4-bromophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876895
4-N-(4-bromophenyl)-2-methyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871986
4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193213
2-N-(4-bromophenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934933
4-N-(4-bromophenyl)-2-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935080
1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112869764

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine (CID 112869563) is 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine is COCCNc1cc(Nc2ccc(Br)cc2)nc(C)n1.
What is the InChIKey of 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is USBGVTRITIIFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-10-17-13(16-7-8-20-2)9-14(18-10)19-12-5-3-11(15)4-6-12/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 337.22 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112869563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).