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

C21H17ClF2N4O3 — CID 21089500

IUPAC5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESNC(=O)N1Cc2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1
InChIInChI=1S/C21H17ClF2N4O3/c22-18-19(31-10-14-3-4-16(23)6-17(14)24)26-11-28(20(18)29)7-12-1-2-13-8-27(21(25)30)9-15(13)5-12/h1-6,11H,7-10H2,(H2,25,30)
InChIKeyHRVOZFAMCGUOIG-UHFFFAOYSA-N
MW446.84 g/mol
LogP3.20
Rot. Bonds5

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

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 21089500) has the molecular formula C21H17ClF2N4O3 and a molecular weight of 446.84 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID21089500
Molecular FormulaC21H17ClF2N4O3
Molecular Weight446.84 g/mol
Exact Mass446.10
IUPAC Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESNC(=O)N1Cc2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1
InChIInChI=1S/C21H17ClF2N4O3/c22-18-19(31-10-14-3-4-16(23)6-17(14)24)26-11-28(20(18)29)7-12-1-2-13-8-27(21(25)30)9-15(13)5-12/h1-6,11H,7-10H2,(H2,25,30)
InChIKeyHRVOZFAMCGUOIG-UHFFFAOYSA-N
XLogP3.20
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide (CID 21089500) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide is NC(=O)N1Cc2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1.
What is the InChIKey of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is HRVOZFAMCGUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3/c22-18-19(31-10-14-3-4-16(23)6-17(14)24)26-11-28(20(18)29)7-12-1-2-13-8-27(21(25)30)9-15(13)5-12/h1-6,11H,7-10H2,(H2,25,30).
What are the key properties of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 446.84 g/mol, XLogP of 3.20, 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]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 21089500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).