6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine

C21H23ClN4O2 — CID 112862520

IUPAC6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(NCCc3ccc(Cl)cc3)ncn2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-27-18-6-8-19(9-7-18)28-13-12-24-21-14-20(25-15-26-21)23-11-10-16-2-4-17(22)5-3-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25,26)
InChIKeyQNLULZACQMMJFR-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.28
Rot. Bonds10

About 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine

6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 112862520) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID112862520
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(NCCc3ccc(Cl)cc3)ncn2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-27-18-6-8-19(9-7-18)28-13-12-24-21-14-20(25-15-26-21)23-11-10-16-2-4-17(22)5-3-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25,26)
InChIKeyQNLULZACQMMJFR-UHFFFAOYSA-N
XLogP4.28
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
N-[2-(4-chlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327633
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(4-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112862542
4-N-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861730
6-methoxy-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-4-amine
CID 82453533
6-(2-aminoethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 56715548
6-ethoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 66324894
6-N-[2-(4-methoxyphenoxy)ethyl]-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855321
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860201
N-[2-(4-chlorophenyl)ethyl]-6-hydrazinylpyrimidin-4-amine
CID 80899019
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-pyrimidin-4-ylpyrimidine-4,6-diamine
CID 117084589

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine (CID 112862520) is 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine is COc1ccc(OCCNc2cc(NCCc3ccc(Cl)cc3)ncn2)cc1.
What is the InChIKey of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is QNLULZACQMMJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-27-18-6-8-19(9-7-18)28-13-12-24-21-14-20(25-15-26-21)23-11-10-16-2-4-17(22)5-3-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112862520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).