[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

C21H22N4O2S — CID 99813417

IUPAC[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C21H22N4O2S/c1-14-18(20(28-2)24-19(22-14)17-9-6-12-27-17)21(26)25-11-10-16(13-25)23-15-7-4-3-5-8-15/h3-9,12,16,23H,10-11,13H2,1-2H3/t16-/m0/s1
InChIKeySELYLDBUBCAPRC-INIZCTEOSA-N
MW394.50 g/mol
LogP4.09
Rot. Bonds5

About [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (PubChem CID 99813417) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
PubChem CID99813417
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C21H22N4O2S/c1-14-18(20(28-2)24-19(22-14)17-9-6-12-27-17)21(26)25-11-10-16(13-25)23-15-7-4-3-5-8-15/h3-9,12,16,23H,10-11,13H2,1-2H3/t16-/m0/s1
InChIKeySELYLDBUBCAPRC-INIZCTEOSA-N
XLogP4.09
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone with MolForge

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844700
3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844850
[4-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55589691
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55807755
N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55530701
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55549936
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55550722
2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844839
2-(furan-2-yl)-4-methyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844948
2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550240
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55547338
N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550704

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The IUPAC name of [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (CID 99813417) is [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The canonical SMILES for [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is CSc1nc(-c2ccco2)nc(C)c1C(=O)N1CC[C@H](Nc2ccccc2)C1.
What is the InChIKey of [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The InChIKey is SELYLDBUBCAPRC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-18(20(28-2)24-19(22-14)17-9-6-12-27-17)21(26)25-11-10-16(13-25)23-15-7-4-3-5-8-15/h3-9,12,16,23H,10-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone has a molecular weight of 394.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is sourced from PubChem (CID 99813417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).