5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C25H23ClF2N4O4 — CID 122527074

IUPAC5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(C)(F)F)nc3)cnc21
InChIInChI=1S/C25H23ClF2N4O4/c1-25(27,28)20-9-8-17(13-29-20)36-19-14-30-22-21(18(19)12-15-4-6-16(26)7-5-15)23(34)32(10-3-11-33)24(35)31(22)2/h4-9,13-14,33H,3,10-12H2,1-2H3
InChIKeyLZTFEGUUBSNULT-UHFFFAOYSA-N
MW516.93 g/mol
LogP4.02
Rot. Bonds8

About 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527074) has the molecular formula C25H23ClF2N4O4 and a molecular weight of 516.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID122527074
Molecular FormulaC25H23ClF2N4O4
Molecular Weight516.93 g/mol
Exact Mass516.14
IUPAC Name5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(C)(F)F)nc3)cnc21
InChIInChI=1S/C25H23ClF2N4O4/c1-25(27,28)20-9-8-17(13-29-20)36-19-14-30-22-21(18(19)12-15-4-6-16(26)7-5-15)23(34)32(10-3-11-33)24(35)31(22)2/h4-9,13-14,33H,3,10-12H2,1-2H3
InChIKeyLZTFEGUUBSNULT-UHFFFAOYSA-N
XLogP4.02
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-((3-fluorophenoxy)methyl)-6-(5-fluoropyridin-2-yl)-7,8-dihydro-1,6-naphthyridin-5(6H)-one
CID 68008189
3-(4-Chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155567527
3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethoxy)phenoxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875472
3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethyl)phenoxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875482
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1-methyl-6-(5-methylpyridin-3-yloxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875489
5-[(5-Chloropyridin-2-yl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 118875492
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1-methyl-6-(pyridin-3-yloxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875495
5-(4-chlorobenzyl)-6-((5-fluoropyridin-3-yl)oxy)-3-(3-hydroxypropyl)-1-methyl pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875498
5-benzyl-3-(3-hydroxypropyl)-6-(3-isopropyl phenoxy)-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875502
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-6-isopropoxy-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875505
3-(3-hydroxypropyl)-1-methyl-6-(5-methylpyridin-3-yloxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875507
6-(3-(trifluoromethoxy)benzyl)-5-(4-chlorobenzyl)-3-(3-hydroxy propyl)-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875508

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 122527074) is 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(C)(F)F)nc3)cnc21.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LZTFEGUUBSNULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O4/c1-25(27,28)20-9-8-17(13-29-20)36-19-14-30-22-21(18(19)12-15-4-6-16(26)7-5-15)23(34)32(10-3-11-33)24(35)31(22)2/h4-9,13-14,33H,3,10-12H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 516.93 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).