tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C18H18ClF2N3O3 — CID 175629416

IUPACtert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2c(F)cc(F)cc2Cl)C1
InChIInChI=1S/C18H18ClF2N3O3/c1-18(2,3)27-17(25)24-5-4-11-14(8-24)22-9-23-16(11)26-15-12(19)6-10(20)7-13(15)21/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVNGKOZQQUAUKED-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 175629416) has the molecular formula C18H18ClF2N3O3 and a molecular weight of 397.81 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID175629416
Molecular FormulaC18H18ClF2N3O3
Molecular Weight397.81 g/mol
Exact Mass397.10
IUPAC Nametert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2c(F)cc(F)cc2Cl)C1
InChIInChI=1S/C18H18ClF2N3O3/c1-18(2,3)27-17(25)24-5-4-11-14(8-24)22-9-23-16(11)26-15-12(19)6-10(20)7-13(15)21/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVNGKOZQQUAUKED-UHFFFAOYSA-N
XLogP4.49
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59394623
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 155089697
tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 166075089
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 158129088
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 166075023
tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59394706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 175629416) is tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2c(F)cc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is VNGKOZQQUAUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O3/c1-18(2,3)27-17(25)24-5-4-11-14(8-24)22-9-23-16(11)26-15-12(19)6-10(20)7-13(15)21/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 397.81 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 175629416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).