5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine

C18H19N5O2 — CID 44532719

IUPAC5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C18H19N5O2/c1-24-16-9-11(8-12-10-22-18(21)23-17(12)20)2-7-15(16)25-14-5-3-13(19)4-6-14/h2-7,9-10H,8,19H2,1H3,(H4,20,21,22,23)
InChIKeyJEFYIORXNUPTHD-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.61
Rot. Bonds5

About 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 44532719) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID44532719
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C18H19N5O2/c1-24-16-9-11(8-12-10-22-18(21)23-17(12)20)2-7-15(16)25-14-5-3-13(19)4-6-14/h2-7,9-10H,8,19H2,1H3,(H4,20,21,22,23)
InChIKeyJEFYIORXNUPTHD-UHFFFAOYSA-N
XLogP2.61
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 44532719) is 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JEFYIORXNUPTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-24-16-9-11(8-12-10-22-18(21)23-17(12)20)2-7-15(16)25-14-5-3-13(19)4-6-14/h2-7,9-10H,8,19H2,1H3,(H4,20,21,22,23).
What are the key properties of 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 337.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44532719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).