methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate

C27H30N6O3 — CID 178108922

IUPACmethyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC)c1ccc(-c2ccnc(N3CC(C)N(c4cccc(C)c4)C3=O)c2C)cc1
InChIInChI=1S/C27H30N6O3/c1-17-7-6-8-22(15-17)32-18(2)16-31(27(32)35)24-19(3)23(13-14-30-24)20-9-11-21(12-10-20)33(25(28)36-5)26(34)29-4/h6-15,18,28H,16H2,1-5H3,(H,29,34)/b28-25-
InChIKeyCDWBDZXFLAGXDA-FVDSYPCUSA-N
MW486.58 g/mol
LogP4.93
Rot. Bonds4

About methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate

methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate (PubChem CID 178108922) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate.

Molecular Properties

Compound Namemethyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate
PubChem CID178108922
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Namemethyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC)c1ccc(-c2ccnc(N3CC(C)N(c4cccc(C)c4)C3=O)c2C)cc1
InChIInChI=1S/C27H30N6O3/c1-17-7-6-8-22(15-17)32-18(2)16-31(27(32)35)24-19(3)23(13-14-30-24)20-9-11-21(12-10-20)33(25(28)36-5)26(34)29-4/h6-15,18,28H,16H2,1-5H3,(H,29,34)/b28-25-
InChIKeyCDWBDZXFLAGXDA-FVDSYPCUSA-N
XLogP4.93
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide
CID 178109449
3-[(5S)-3-(4-chloro-3-fluoro-2-pyridinyl)-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide
CID 178109515
3-[5-ethyl-3-[4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-methyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide
CID 178109172
3-[(5S)-3-(4-chloro-3-ethyl-2-pyridinyl)-5-methyl-2-oxoimidazolidin-1-yl]benzamide
CID 178109006
5-methyl-1-(3-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79504921
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
(5R)-5-methyl-1-(3-methylphenyl)-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 96577675
2-amino-2-[3-[3-[3-methyl-4-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]phenyl]acetic acid
CID 178108897
1,3-bis(3-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 140706711
methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
CID 39337051
(5S)-4-(2-methoxypyridine-4-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96582112
(5R)-4-[2-(4-fluorophenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
CID 96572357

Frequently Asked Questions

What is the IUPAC name of methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate?
The IUPAC name of methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate (CID 178108922) is methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate.
What is the SMILES notation for methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate?
The canonical SMILES for methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate is [H]/N=C(\OC)N(C(=O)NC)c1ccc(-c2ccnc(N3CC(C)N(c4cccc(C)c4)C3=O)c2C)cc1.
What is the InChIKey of methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate?
The InChIKey is CDWBDZXFLAGXDA-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17-7-6-8-22(15-17)32-18(2)16-31(27(32)35)24-19(3)23(13-14-30-24)20-9-11-21(12-10-20)33(25(28)36-5)26(34)29-4/h6-15,18,28H,16H2,1-5H3,(H,29,34)/b28-25-.
What are the key properties of methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate?
methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate has a molecular weight of 486.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(methylcarbamoyl)-N-[4-[3-methyl-2-[4-methyl-3-(3-methylphenyl)-2-oxoimidazolidin-1-yl]-4-pyridinyl]phenyl]carbamimidate is sourced from PubChem (CID 178108922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).