6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine

C13H15ClN4O — CID 55134533

IUPAC6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine
SMILESCc1cccc(OCCNc2ncnc(Cl)c2N)c1
InChIInChI=1S/C13H15ClN4O/c1-9-3-2-4-10(7-9)19-6-5-16-13-11(15)12(14)17-8-18-13/h2-4,7-8H,5-6,15H2,1H3,(H,16,17,18)
InChIKeyRBTWUSWGMMHAAP-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.51
Rot. Bonds5

About 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine

6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 55134533) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID55134533
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine
SMILESCc1cccc(OCCNc2ncnc(Cl)c2N)c1
InChIInChI=1S/C13H15ClN4O/c1-9-3-2-4-10(7-9)19-6-5-16-13-11(15)12(14)17-8-18-13/h2-4,7-8H,5-6,15H2,1H3,(H,16,17,18)
InChIKeyRBTWUSWGMMHAAP-UHFFFAOYSA-N
XLogP2.51
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.51
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

N-[3-(3-methylphenoxy)propyl]quinazolin-4-amine
CID 12928959
1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 17453140
3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683112
2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 55012620
5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine
CID 103552930
3-chloro-2-[2-(3-methylphenoxy)ethylamino]pyridine-4-carbonitrile
CID 107057390
acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 142993577
2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
4-methyl-2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 79177071
5-methyl-2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,4-diamine
CID 83266428
N-[2-(3-methylphenoxy)ethyl]pyridazin-3-amine
CID 62482638

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine (CID 55134533) is 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine is Cc1cccc(OCCNc2ncnc(Cl)c2N)c1.
What is the InChIKey of 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is RBTWUSWGMMHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-3-2-4-10(7-9)19-6-5-16-13-11(15)12(14)17-8-18-13/h2-4,7-8H,5-6,15H2,1H3,(H,16,17,18).
What are the key properties of 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 278.74 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 55134533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).