5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

C21H23ClN4O2 — CID 10927461

IUPAC5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1
InChIInChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
InChIKeyCRGQDUYGPMHVEY-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.99
Rot. Bonds9

About 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine (PubChem CID 10927461) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
PubChem CID10927461
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1
InChIInChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
InChIKeyCRGQDUYGPMHVEY-UHFFFAOYSA-N
XLogP3.99
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.99
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-Ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 13926986
5-(3-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 50992060
5-(4-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 60199138
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
CID 24778299
5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-amine
CID 10172601
5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(2-methoxyphenyl)pyrimidin-4-amine
CID 10309295
4-Chloro-6-(2-Methoxyphenyl)pyrimidin-2-Amine
CID 46861552
5-[4-[3-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenoxy]propoxy]phenyl]-6-ethylpyrimidine-2,4-diamine;dihydrochloride
CID 60194459
5-[4-[3-(2,4-Diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine;dihydrochloride
CID 60199139
6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamine
CID 10466996
Benzyl 3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl carbonate
CID 10476801
5-[4-(2,4-Dichloro-benzyloxy)-3-methoxy-phenyl]-6-ethyl-pyrimidine-2,4-diamine
CID 11015286

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine (CID 10927461) is 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine?
The InChIKey is CRGQDUYGPMHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26).
What are the key properties of 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine?
5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10927461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).