5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H19ClF2N4O3 — CID 21089536

IUPAC5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2c(cccc2Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)C1
InChIInChI=1S/C22H19ClF2N4O3/c23-19-20(32-11-15-4-5-16(24)8-18(15)25)27-12-29(21(19)30)10-14-3-1-2-13-9-28(22(26)31)7-6-17(13)14/h1-5,8,12H,6-7,9-11H2,(H2,26,31)
InChIKeyPICMILRYCRIGNT-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.24
Rot. Bonds5

About 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 21089536) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID21089536
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2c(cccc2Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)C1
InChIInChI=1S/C22H19ClF2N4O3/c23-19-20(32-11-15-4-5-16(24)8-18(15)25)27-12-29(21(19)30)10-14-3-1-2-13-9-28(22(26)31)7-6-17(13)14/h1-5,8,12H,6-7,9-11H2,(H2,26,31)
InChIKeyPICMILRYCRIGNT-UHFFFAOYSA-N
XLogP3.24
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 21089536) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(=O)N1CCc2c(cccc2Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)C1.
What is the InChIKey of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PICMILRYCRIGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c23-19-20(32-11-15-4-5-16(24)8-18(15)25)27-12-29(21(19)30)10-14-3-1-2-13-9-28(22(26)31)7-6-17(13)14/h1-5,8,12H,6-7,9-11H2,(H2,26,31).
What are the key properties of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 21089536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).