4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one

C28H30N4O3 — CID 135993652

IUPAC4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc([C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[nH]2)c1
InChIInChI=1S/C28H30N4O3/c1-19-11-12-26(35-19)24-18-32(16-20-7-4-3-5-8-20)17-23(24)25-14-27(33)31-28(30-25)29-15-21-9-6-10-22(13-21)34-2/h3-14,23-24H,15-18H2,1-2H3,(H2,29,30,31,33)/t23-,24-/m0/s1
InChIKeyZVLBSDXVCASQTD-ZEQRLZLVSA-N
MW470.57 g/mol
LogP4.68
Rot. Bonds8

About 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one

4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 135993652) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID135993652
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc([C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[nH]2)c1
InChIInChI=1S/C28H30N4O3/c1-19-11-12-26(35-19)24-18-32(16-20-7-4-3-5-8-20)17-23(24)25-14-27(33)31-28(30-25)29-15-21-9-6-10-22(13-21)34-2/h3-14,23-24H,15-18H2,1-2H3,(H2,29,30,31,33)/t23-,24-/m0/s1
InChIKeyZVLBSDXVCASQTD-ZEQRLZLVSA-N
XLogP4.68
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride
CID 171669139
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136850355
2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741360
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136760411
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
2-[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860398
4-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136729467
(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 59026555
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one (CID 135993652) is 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one is COc1cccc(CNc2nc([C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[nH]2)c1.
What is the InChIKey of 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is ZVLBSDXVCASQTD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19-11-12-26(35-19)24-18-32(16-20-7-4-3-5-8-20)17-23(24)25-14-27(33)31-28(30-25)29-15-21-9-6-10-22(13-21)34-2/h3-14,23-24H,15-18H2,1-2H3,(H2,29,30,31,33)/t23-,24-/m0/s1.
What are the key properties of 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 470.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135993652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).