4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine

C14H17BrN4 — CID 80808005

IUPAC4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)c2cccc(Br)c2)c1C
InChIInChI=1S/C14H17BrN4/c1-9-13(16-3)17-8-18-14(9)19-10(2)11-5-4-6-12(15)7-11/h4-8,10H,1-3H3,(H2,16,17,18,19)
InChIKeyKJTDMFJEHFTPIJ-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.76
Rot. Bonds4

About 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine

4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80808005) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80808005
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)c2cccc(Br)c2)c1C
InChIInChI=1S/C14H17BrN4/c1-9-13(16-3)17-8-18-14(9)19-10(2)11-5-4-6-12(15)7-11/h4-8,10H,1-3H3,(H2,16,17,18,19)
InChIKeyKJTDMFJEHFTPIJ-UHFFFAOYSA-N
XLogP3.76
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089
4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine
CID 79917140
2-N-[1-(3-bromophenyl)ethyl]-3-methylpyridine-2,5-diamine
CID 62475884
4-N-[1-(3-bromophenyl)ethyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80807914
4-N-[1-(3-bromophenyl)ethyl]-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80986912
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
5-bromo-N-[1-(3-bromophenyl)ethyl]-4-methylpyridin-2-amine
CID 114869184
4-N-[1-(3-fluorophenyl)ethyl]-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80783043
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
N-[1-(3-bromophenyl)ethyl]-6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80979147
4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136974365
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine (CID 80808005) is 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine is CNc1ncnc(NC(C)c2cccc(Br)c2)c1C.
What is the InChIKey of 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is KJTDMFJEHFTPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-9-13(16-3)17-8-18-14(9)19-10(2)11-5-4-6-12(15)7-11/h4-8,10H,1-3H3,(H2,16,17,18,19).
What are the key properties of 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 321.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80808005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).