N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide

C34H36FN6O6+ — CID 164514887

IUPACN-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4C=[N+](C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CNCC1CNC(=O)NC1=O
InChIInChI=1S/C34H35FN6O6/c1-18-22(20-12-27(35)25(29(13-20)47-5)16-36-14-21-15-37-33(45)39-30(21)42)8-6-9-23(18)24-10-7-11-28(19(24)2)38-31(43)26-17-40(3)34(46)41(4)32(26)44/h6-13,17,21,26,36H,14-16H2,1-5H3,(H2-,37,38,39,42,43,45)/p+1
InChIKeyQHVLDXOIWUGCRR-UHFFFAOYSA-O
MW643.70 g/mol
LogP3.19
Rot. Bonds9

About N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide

N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide (PubChem CID 164514887) has the molecular formula C34H36FN6O6+ and a molecular weight of 643.70 g/mol. Its IUPAC name is N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
PubChem CID164514887
Molecular FormulaC34H36FN6O6+
Molecular Weight643.70 g/mol
Exact Mass643.27
IUPAC NameN-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4C=[N+](C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CNCC1CNC(=O)NC1=O
InChIInChI=1S/C34H35FN6O6/c1-18-22(20-12-27(35)25(29(13-20)47-5)16-36-14-21-15-37-33(45)39-30(21)42)8-6-9-23(18)24-10-7-11-28(19(24)2)38-31(43)26-17-40(3)34(46)41(4)32(26)44/h6-13,17,21,26,36H,14-16H2,1-5H3,(H2-,37,38,39,42,43,45)/p+1
InChIKeyQHVLDXOIWUGCRR-UHFFFAOYSA-O
XLogP3.19
TPSA148.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.70
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide with MolForge

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Related Compounds

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
CID 164514899
N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 164514926
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 164514879
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-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514779
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
CID 155379511
N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514974
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
CID 155311610
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-dioxo-1,3-diazinane-5-carboxamide
CID 164515023
N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514983
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-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164515010

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
The IUPAC name of N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide (CID 164514887) is N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide.
What is the SMILES notation for N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
The canonical SMILES for N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4C=[N+](C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CNCC1CNC(=O)NC1=O.
What is the InChIKey of N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
The InChIKey is QHVLDXOIWUGCRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35FN6O6/c1-18-22(20-12-27(35)25(29(13-20)47-5)16-36-14-21-15-37-33(45)39-30(21)42)8-6-9-23(18)24-10-7-11-28(19(24)2)38-31(43)26-17-40(3)34(46)41(4)32(26)44/h6-13,17,21,26,36H,14-16H2,1-5H3,(H2-,37,38,39,42,43,45)/p+1.
What are the key properties of N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide has a molecular weight of 643.70 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[(2,4-dioxo-1,3-diazinan-5-yl)methylamino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide is sourced from PubChem (CID 164514887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).