N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C32H32ClFN4O6 — CID 155379451

IUPACN-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc(F)c1CN[C@H]1COC[C@@H]1O
InChIInChI=1S/C32H32ClFN4O6/c1-17-19(7-6-10-25(17)36-30(40)23-14-37(2)32(42)38(3)31(23)41)21-9-5-8-20(29(21)33)18-11-24(34)22(28(12-18)43-4)13-35-26-15-44-16-27(26)39/h5-12,14,26-27,35,39H,13,15-16H2,1-4H3,(H,36,40)/t26-,27-/m0/s1
InChIKeyRDOPJOMUFIWRQA-SVBPBHIXSA-N
MW623.08 g/mol
LogP3.63
Rot. Bonds8

About N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 155379451) has the molecular formula C32H32ClFN4O6 and a molecular weight of 623.08 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID155379451
Molecular FormulaC32H32ClFN4O6
Molecular Weight623.08 g/mol
Exact Mass622.20
IUPAC NameN-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc(F)c1CN[C@H]1COC[C@@H]1O
InChIInChI=1S/C32H32ClFN4O6/c1-17-19(7-6-10-25(17)36-30(40)23-14-37(2)32(42)38(3)31(23)41)21-9-5-8-20(29(21)33)18-11-24(34)22(28(12-18)43-4)13-35-26-15-44-16-27(26)39/h5-12,14,26-27,35,39H,13,15-16H2,1-4H3,(H,36,40)/t26-,27-/m0/s1
InChIKeyRDOPJOMUFIWRQA-SVBPBHIXSA-N
XLogP3.63
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.08
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 155379451) is N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc(F)c1CN[C@H]1COC[C@@H]1O.
What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is RDOPJOMUFIWRQA-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H32ClFN4O6/c1-17-19(7-6-10-25(17)36-30(40)23-14-37(2)32(42)38(3)31(23)41)21-9-5-8-20(29(21)33)18-11-24(34)22(28(12-18)43-4)13-35-26-15-44-16-27(26)39/h5-12,14,26-27,35,39H,13,15-16H2,1-4H3,(H,36,40)/t26-,27-/m0/s1.
What are the key properties of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 623.08 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 155379451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).