ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate

C18H22N6O2 — CID 172594366

IUPACethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C3CCC2CN(c2ccccn2)C3)nc1N
InChIInChI=1S/C18H22N6O2/c1-2-26-17(25)14-9-21-18(22-16(14)19)24-12-6-7-13(24)11-23(10-12)15-5-3-4-8-20-15/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H2,19,21,22)
InChIKeyKTNHMNTWAOCDQV-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.49
Rot. Bonds4

About ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate (PubChem CID 172594366) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate
PubChem CID172594366
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Nameethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C3CCC2CN(c2ccccn2)C3)nc1N
InChIInChI=1S/C18H22N6O2/c1-2-26-17(25)14-9-21-18(22-16(14)19)24-12-6-7-13(24)11-23(10-12)15-5-3-4-8-20-15/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H2,19,21,22)
InChIKeyKTNHMNTWAOCDQV-UHFFFAOYSA-N
XLogP1.49
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate (CID 172594366) is ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2C3CCC2CN(c2ccccn2)C3)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate?
The InChIKey is KTNHMNTWAOCDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-2-26-17(25)14-9-21-18(22-16(14)19)24-12-6-7-13(24)11-23(10-12)15-5-3-4-8-20-15/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H2,19,21,22).
What are the key properties of ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 172594366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).