5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine

C20H18ClN5O — CID 163923164

IUPAC5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine
SMILESCOc1cccc(C2=NC3CCC=CC(Cl)=C3C(Nc3ccncc3)=N2)n1
InChIInChI=1S/C20H18ClN5O/c1-27-17-8-4-7-16(24-17)19-25-15-6-3-2-5-14(21)18(15)20(26-19)23-13-9-11-22-12-10-13/h2,4-5,7-12,15H,3,6H2,1H3,(H,22,23,25,26)
InChIKeyRCEOLIZDOQWYMQ-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.97
Rot. Bonds3

About 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine

5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 163923164) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine
PubChem CID163923164
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine
SMILESCOc1cccc(C2=NC3CCC=CC(Cl)=C3C(Nc3ccncc3)=N2)n1
InChIInChI=1S/C20H18ClN5O/c1-27-17-8-4-7-16(24-17)19-25-15-6-3-2-5-14(21)18(15)20(26-19)23-13-9-11-22-12-10-13/h2,4-5,7-12,15H,3,6H2,1H3,(H,22,23,25,26)
InChIKeyRCEOLIZDOQWYMQ-UHFFFAOYSA-N
XLogP3.97
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine (CID 163923164) is 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine is COc1cccc(C2=NC3CCC=CC(Cl)=C3C(Nc3ccncc3)=N2)n1.
What is the InChIKey of 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is RCEOLIZDOQWYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-27-17-8-4-7-16(24-17)19-25-15-6-3-2-5-14(21)18(15)20(26-19)23-13-9-11-22-12-10-13/h2,4-5,7-12,15H,3,6H2,1H3,(H,22,23,25,26).
What are the key properties of 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine?
5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 379.85 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-yl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 163923164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).