4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C20H25F2N5O3S — CID 46072862

IUPAC4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3ccc(F)cc3F)c2C1
InChIInChI=1S/C20H25F2N5O3S/c1-3-31(28,29)27-7-6-17-15(13-27)19(30-18-5-4-14(21)12-16(18)22)24-20(23-17)26-10-8-25(2)9-11-26/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyDMZYMBZEONFVQP-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.01
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072862) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46072862
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3ccc(F)cc3F)c2C1
InChIInChI=1S/C20H25F2N5O3S/c1-3-31(28,29)27-7-6-17-15(13-27)19(30-18-5-4-14(21)12-16(18)22)24-20(23-17)26-10-8-25(2)9-11-26/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyDMZYMBZEONFVQP-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072862) is 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCS(=O)(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3ccc(F)cc3F)c2C1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is DMZYMBZEONFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c1-3-31(28,29)27-7-6-17-15(13-27)19(30-18-5-4-14(21)12-16(18)22)24-20(23-17)26-10-8-25(2)9-11-26/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 453.52 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-6-ethylsulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).