5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine

C14H17BrN4O — CID 44532045

IUPAC5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1CCCOc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4O/c1-9-12(13(16)19-14(17)18-9)3-2-8-20-11-6-4-10(15)5-7-11/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19)
InChIKeyNAELWKVTQPKYQE-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.72
Rot. Bonds5

About 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine

5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 44532045) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID44532045
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1CCCOc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4O/c1-9-12(13(16)19-14(17)18-9)3-2-8-20-11-6-4-10(15)5-7-11/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19)
InChIKeyNAELWKVTQPKYQE-UHFFFAOYSA-N
XLogP2.72
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.72
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-(4-Methoxyphenyl)pyrimidine-2,4-diamine
CID 2808121
6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamine
CID 10466996
5-[3-(2-Bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522590
5-[3-(4-Bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522593
6-(5-Phenoxypentyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155532752
6-(4-Phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155544485
4-[2-Amino-6-(5-bromo-2-ethoxy-phenyl)-pyrimidin-4-ylamino]-phenyl-boronic acid
CID 42606754
5-(3-Heptyloxy-benzyl)-6-methyl-pyrimidine-2,4-diamine
CID 10544281
6-Ethyl-5-(3-heptyloxy-benzyl)-pyrimidine-2,4-diamine
CID 10807265
5-(3,5-Dibromo-4-ethoxy-phenyl)-6-ethyl-pyrimidine-2,4-diamine
CID 10905790
(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
CID 42606640
1-{4-[2-Amino-6-(5-bromo-2-ethoxy-phenyl)-pyrimidin-4-ylamino]-phenyl}-ethanone O-methyl-oxime
CID 44313708

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine (CID 44532045) is 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1CCCOc1ccc(Br)cc1.
What is the InChIKey of 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is NAELWKVTQPKYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9-12(13(16)19-14(17)18-9)3-2-8-20-11-6-4-10(15)5-7-11/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19).
What are the key properties of 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 337.22 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 44532045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).