4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine

C20H23ClN6 — CID 58415133

IUPAC4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine
SMILES[C-]#[N+]c1ccc(Nc2cc(N(C)CC3CC4CCC(C3)N4)ncn2)c(Cl)c1
InChIInChI=1S/C20H23ClN6/c1-22-14-5-6-18(17(21)9-14)26-19-10-20(24-12-23-19)27(2)11-13-7-15-3-4-16(8-13)25-15/h5-6,9-10,12-13,15-16,25H,3-4,7-8,11H2,2H3,(H,23,24,26)
InChIKeyXUBKXMYCNWZMAX-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.39
Rot. Bonds5

About 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine

4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 58415133) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID58415133
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC Name4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine
SMILES[C-]#[N+]c1ccc(Nc2cc(N(C)CC3CC4CCC(C3)N4)ncn2)c(Cl)c1
InChIInChI=1S/C20H23ClN6/c1-22-14-5-6-18(17(21)9-14)26-19-10-20(24-12-23-19)27(2)11-13-7-15-3-4-16(8-13)25-15/h5-6,9-10,12-13,15-16,25H,3-4,7-8,11H2,2H3,(H,23,24,26)
InChIKeyXUBKXMYCNWZMAX-UHFFFAOYSA-N
XLogP4.39
TPSA57.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine (CID 58415133) is 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine is [C-]#[N+]c1ccc(Nc2cc(N(C)CC3CC4CCC(C3)N4)ncn2)c(Cl)c1.
What is the InChIKey of 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is XUBKXMYCNWZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c1-22-14-5-6-18(17(21)9-14)26-19-10-20(24-12-23-19)27(2)11-13-7-15-3-4-16(8-13)25-15/h5-6,9-10,12-13,15-16,25H,3-4,7-8,11H2,2H3,(H,23,24,26).
What are the key properties of 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine?
4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 382.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 58415133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).