N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide

C21H19FN4O3S — CID 69480783

IUPACN-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
SMILESO=C(NC1N=CC2=CN(S(=O)(=O)Cc3ccccc3)CCC2=N1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3S/c22-18-8-6-16(7-9-18)20(27)25-21-23-12-17-13-26(11-10-19(17)24-21)30(28,29)14-15-4-2-1-3-5-15/h1-9,12-13,21H,10-11,14H2,(H,25,27)
InChIKeyRTOWQGPUJUUGEV-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.48
Rot. Bonds5

About N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide

N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide (PubChem CID 69480783) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
PubChem CID69480783
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
SMILESO=C(NC1N=CC2=CN(S(=O)(=O)Cc3ccccc3)CCC2=N1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3S/c22-18-8-6-16(7-9-18)20(27)25-21-23-12-17-13-26(11-10-19(17)24-21)30(28,29)14-15-4-2-1-3-5-15/h1-9,12-13,21H,10-11,14H2,(H,25,27)
InChIKeyRTOWQGPUJUUGEV-UHFFFAOYSA-N
XLogP2.48
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
The IUPAC name of N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide (CID 69480783) is N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide is O=C(NC1N=CC2=CN(S(=O)(=O)Cc3ccccc3)CCC2=N1)c1ccc(F)cc1.
What is the InChIKey of N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
The InChIKey is RTOWQGPUJUUGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-18-8-6-16(7-9-18)20(27)25-21-23-12-17-13-26(11-10-19(17)24-21)30(28,29)14-15-4-2-1-3-5-15/h1-9,12-13,21H,10-11,14H2,(H,25,27).
What are the key properties of N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide has a molecular weight of 426.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 69480783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).