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

C33H34F2N4O6 — CID 155379434

IUPACN-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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)c2F)cc(F)c1CN[C@H]1CCOC[C@H]1O
InChIInChI=1S/C33H34F2N4O6/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)35)19-13-25(34)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+/m0/s1
InChIKeyXNRNGUJRJAUCLL-WUFINQPMSA-N
MW620.65 g/mol
LogP3.50
Rot. Bonds8

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

N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 155379434) has the molecular formula C33H34F2N4O6 and a molecular weight of 620.65 g/mol. Its IUPAC name is N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID155379434
Molecular FormulaC33H34F2N4O6
Molecular Weight620.65 g/mol
Exact Mass620.24
IUPAC NameN-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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)c2F)cc(F)c1CN[C@H]1CCOC[C@H]1O
InChIInChI=1S/C33H34F2N4O6/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)35)19-13-25(34)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+/m0/s1
InChIKeyXNRNGUJRJAUCLL-WUFINQPMSA-N
XLogP3.50
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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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Related Compounds

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
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379389
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
N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 155288340
N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288524
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288375
N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 164514863
N-[2-chloro-3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288666
1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 155379160
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 155723500
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155288264
N-[3-[3-[(7S)-7-[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338521

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 155379434) is N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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-fluoro-3-[3-fluoro-4-[[[(3S,4S)-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)c2F)cc(F)c1CN[C@H]1CCOC[C@H]1O.
What is the InChIKey of N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is XNRNGUJRJAUCLL-WUFINQPMSA-N. The full InChI is InChI=1S/C33H34F2N4O6/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)35)19-13-25(34)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+/m0/s1.
What are the key properties of N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 155379434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).