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

C33H34ClFN4O6 — CID 155288636

IUPACN-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-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]1CCOC[C@@H]1O
InChIInChI=1S/C33H34ClFN4O6/c1-18-20(7-6-10-26(18)37-31(41)24-16-38(2)33(43)39(3)32(24)42)22-9-5-8-21(30(22)34)19-13-25(35)23(29(14-19)44-4)15-36-27-11-12-45-17-28(27)40/h5-10,13-14,16,27-28,36,40H,11-12,15,17H2,1-4H3,(H,37,41)/t27-,28+/m1/s1
InChIKeyYKCQUEJBGMPCOO-IZLXSDGUSA-N
MW637.11 g/mol
LogP4.02
Rot. Bonds8

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

N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 155288636) has the molecular formula C33H34ClFN4O6 and a molecular weight of 637.11 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-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-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID155288636
Molecular FormulaC33H34ClFN4O6
Molecular Weight637.11 g/mol
Exact Mass636.22
IUPAC NameN-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-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]1CCOC[C@@H]1O
InChIInChI=1S/C33H34ClFN4O6/c1-18-20(7-6-10-26(18)37-31(41)24-16-38(2)33(43)39(3)32(24)42)22-9-5-8-21(30(22)34)19-13-25(35)23(29(14-19)44-4)15-36-27-11-12-45-17-28(27)40/h5-10,13-14,16,27-28,36,40H,11-12,15,17H2,1-4H3,(H,37,41)/t27-,28+/m1/s1
InChIKeyYKCQUEJBGMPCOO-IZLXSDGUSA-N
XLogP4.02
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.11
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-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-[[[(3R,4R)-3-hydroxyoxan-4-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-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 155288636) is N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-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-[[[(3R,4R)-3-hydroxyoxan-4-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-[[[(3R,4R)-3-hydroxyoxan-4-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]1CCOC[C@@H]1O.
What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is YKCQUEJBGMPCOO-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H34ClFN4O6/c1-18-20(7-6-10-26(18)37-31(41)24-16-38(2)33(43)39(3)32(24)42)22-9-5-8-21(30(22)34)19-13-25(35)23(29(14-19)44-4)15-36-27-11-12-45-17-28(27)40/h5-10,13-14,16,27-28,36,40H,11-12,15,17H2,1-4H3,(H,37,41)/t27-,28+/m1/s1.
What are the key properties of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 637.11 g/mol, XLogP of 4.02, 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-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).