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7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C21H22N4O2 — CID 139421703

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1ccc(Nc2nc(=O)cc3n2C(C2=CC=CC=CC2)CC3)c(C)n1
InChIInChI=1S/C21H22N4O2/c1-14-17(10-12-20(22-14)27-2)23-21-24-19(26)13-16-9-11-18(25(16)21)15-7-5-3-4-6-8-15/h3-7,10,12-13,18H,8-9,11H2,1-2H3,(H,23,24,26)
InChIKeyLNEBCSIPDOJIHC-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.63
Rot. Bonds4

About 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421703) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421703
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1ccc(Nc2nc(=O)cc3n2C(C2=CC=CC=CC2)CC3)c(C)n1
InChIInChI=1S/C21H22N4O2/c1-14-17(10-12-20(22-14)27-2)23-21-24-19(26)13-16-9-11-18(25(16)21)15-7-5-3-4-6-8-15/h3-7,10,12-13,18H,8-9,11H2,1-2H3,(H,23,24,26)
InChIKeyLNEBCSIPDOJIHC-UHFFFAOYSA-N
XLogP3.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421703) is 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is COc1ccc(Nc2nc(=O)cc3n2C(C2=CC=CC=CC2)CC3)c(C)n1.
What is the InChIKey of 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is LNEBCSIPDOJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-17(10-12-20(22-14)27-2)23-21-24-19(26)13-16-9-11-18(25(16)21)15-7-5-3-4-6-8-15/h3-7,10,12-13,18H,8-9,11H2,1-2H3,(H,23,24,26).
What are the key properties of 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 362.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohepta-1,3,5-trien-1-yl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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