6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H20N6O2S — CID 24910810

IUPAC6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1cccc1CN1CCc2nc(-c3cncnc3)ncc2C1
InChIInChI=1S/C22H20N6O2S/c29-31(30,20-6-2-1-3-7-20)28-9-4-5-19(28)15-27-10-8-21-18(14-27)13-25-22(26-21)17-11-23-16-24-12-17/h1-7,9,11-13,16H,8,10,14-15H2
InChIKeyCTWUPUDKXLYAOT-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.53
Rot. Bonds5

About 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24910810) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24910810
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1cccc1CN1CCc2nc(-c3cncnc3)ncc2C1
InChIInChI=1S/C22H20N6O2S/c29-31(30,20-6-2-1-3-7-20)28-9-4-5-19(28)15-27-10-8-21-18(14-27)13-25-22(26-21)17-11-23-16-24-12-17/h1-7,9,11-13,16H,8,10,14-15H2
InChIKeyCTWUPUDKXLYAOT-UHFFFAOYSA-N
XLogP2.53
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910808
6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910796
3-phenyl-5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 24917361
6-[(5-phenylfuran-2-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911839
6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915976
2-[2-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrol-1-yl]acetic acid
CID 24917856
6-[(1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913372
6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911944
2-chloro-3-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929125
6-[(3-fluoro-4-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915766
6-[(4-methyl-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917088
2,4-dimethyl-5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24913204

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24910810) is 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=S(=O)(c1ccccc1)n1cccc1CN1CCc2nc(-c3cncnc3)ncc2C1.
What is the InChIKey of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is CTWUPUDKXLYAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c29-31(30,20-6-2-1-3-7-20)28-9-4-5-19(28)15-27-10-8-21-18(14-27)13-25-22(26-21)17-11-23-16-24-12-17/h1-7,9,11-13,16H,8,10,14-15H2.
What are the key properties of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 432.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24910810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).