(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane

C16H18N4O — CID 70688840

IUPAC(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
SMILESCOc1cnc(-c2ccccn2)nc1N1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C16H18N4O/c1-21-14-9-18-15(13-4-2-3-7-17-13)19-16(14)20-10-11-5-6-12(20)8-11/h2-4,7,9,11-12H,5-6,8,10H2,1H3/t11-,12+/m0/s1
InChIKeySAYSOEZJHKWNKH-NWDGAFQWSA-N
MW282.35 g/mol
LogP2.54
Rot. Bonds3

About (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane

(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 70688840) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID70688840
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
SMILESCOc1cnc(-c2ccccn2)nc1N1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C16H18N4O/c1-21-14-9-18-15(13-4-2-3-7-17-13)19-16(14)20-10-11-5-6-12(20)8-11/h2-4,7,9,11-12H,5-6,8,10H2,1H3/t11-,12+/m0/s1
InChIKeySAYSOEZJHKWNKH-NWDGAFQWSA-N
XLogP2.54
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane (CID 70688840) is (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane is COc1cnc(-c2ccccn2)nc1N1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is SAYSOEZJHKWNKH-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N4O/c1-21-14-9-18-15(13-4-2-3-7-17-13)19-16(14)20-10-11-5-6-12(20)8-11/h2-4,7,9,11-12H,5-6,8,10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane?
(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 282.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 70688840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).