5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine

C18H23N5O — CID 21290612

IUPAC5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
SMILESCOc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1
InChIInChI=1S/C18H23N5O/c1-24-15-6-4-12(5-7-15)23-13-2-3-14(23)9-11(8-13)16-10-21-18(20)22-17(16)19/h4-7,10-11,13-14H,2-3,8-9H2,1H3,(H4,19,20,21,22)
InChIKeyXYCNWZBKACZMAU-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.56
Rot. Bonds3

About 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine

5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine (PubChem CID 21290612) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
PubChem CID21290612
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
SMILESCOc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1
InChIInChI=1S/C18H23N5O/c1-24-15-6-4-12(5-7-15)23-13-2-3-14(23)9-11(8-13)16-10-21-18(20)22-17(16)19/h4-7,10-11,13-14H,2-3,8-9H2,1H3,(H4,19,20,21,22)
InChIKeyXYCNWZBKACZMAU-UHFFFAOYSA-N
XLogP2.56
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine (CID 21290612) is 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine is COc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1.
What is the InChIKey of 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is XYCNWZBKACZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-24-15-6-4-12(5-7-15)23-13-2-3-14(23)9-11(8-13)16-10-21-18(20)22-17(16)19/h4-7,10-11,13-14H,2-3,8-9H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine?
5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 325.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 21290612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).