1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one

C22H26N4O2S — CID 131648082

IUPAC1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
SMILESCSc1ccccc1CN1CCC2(COCc3cnc(N4CCCC4=O)nc32)C1
InChIInChI=1S/C22H26N4O2S/c1-29-18-6-3-2-5-16(18)12-25-10-8-22(14-25)15-28-13-17-11-23-21(24-20(17)22)26-9-4-7-19(26)27/h2-3,5-6,11H,4,7-10,12-15H2,1H3
InChIKeyLLLADMLIHMYNKH-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.00
Rot. Bonds4

About 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one

1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one (PubChem CID 131648082) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
PubChem CID131648082
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
SMILESCSc1ccccc1CN1CCC2(COCc3cnc(N4CCCC4=O)nc32)C1
InChIInChI=1S/C22H26N4O2S/c1-29-18-6-3-2-5-16(18)12-25-10-8-22(14-25)15-28-13-17-11-23-21(24-20(17)22)26-9-4-7-19(26)27/h2-3,5-6,11H,4,7-10,12-15H2,1H3
InChIKeyLLLADMLIHMYNKH-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1'-(naphthalen-1-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
CID 155844108
(8R)-1'-[(2-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 124814711
1'-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 155828058
1'-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];hydrochloride
CID 155831481
2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid
CID 131642644
(8R)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 124815440
(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 124815441
1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155832043
1'-[(3-methoxyphenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655121
N,N-dimethyl-2-[(8S)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]acetamide
CID 97401528
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131662921
1'-(cyclopropylmethyl)-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155859921

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one (CID 131648082) is 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one is CSc1ccccc1CN1CCC2(COCc3cnc(N4CCCC4=O)nc32)C1.
What is the InChIKey of 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one?
The InChIKey is LLLADMLIHMYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-29-18-6-3-2-5-16(18)12-25-10-8-22(14-25)15-28-13-17-11-23-21(24-20(17)22)26-9-4-7-19(26)27/h2-3,5-6,11H,4,7-10,12-15H2,1H3.
What are the key properties of 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one?
1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one has a molecular weight of 410.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 131648082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).