benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C22H25FN4O4S — CID 137366389

IUPACbenzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCS(=O)(=O)N1CC=C(c2ncnc3c2CN(C(=O)OCc2ccccc2)C(CF)C3)CC1
InChIInChI=1S/C22H25FN4O4S/c1-32(29,30)26-9-7-17(8-10-26)21-19-13-27(18(12-23)11-20(19)24-15-25-21)22(28)31-14-16-5-3-2-4-6-16/h2-7,15,18H,8-14H2,1H3
InChIKeyBMEJDQVGSCADPU-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.56
Rot. Bonds5

About benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 137366389) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID137366389
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Namebenzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCS(=O)(=O)N1CC=C(c2ncnc3c2CN(C(=O)OCc2ccccc2)C(CF)C3)CC1
InChIInChI=1S/C22H25FN4O4S/c1-32(29,30)26-9-7-17(8-10-26)21-19-13-27(18(12-23)11-20(19)24-15-25-21)22(28)31-14-16-5-3-2-4-6-16/h2-7,15,18H,8-14H2,1H3
InChIKeyBMEJDQVGSCADPU-UHFFFAOYSA-N
XLogP2.56
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 137366389) is benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CS(=O)(=O)N1CC=C(c2ncnc3c2CN(C(=O)OCc2ccccc2)C(CF)C3)CC1.
What is the InChIKey of benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is BMEJDQVGSCADPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-32(29,30)26-9-7-17(8-10-26)21-19-13-27(18(12-23)11-20(19)24-15-25-21)22(28)31-14-16-5-3-2-4-6-16/h2-7,15,18H,8-14H2,1H3.
What are the key properties of benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(fluoromethyl)-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137366389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).