tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane

C18H28F3N3O4 — CID 163223212

IUPACtert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
SMILESCC.COc1nc(OCCC(F)(F)F)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F3N3O4.C2H6/c1-15(2,3)26-14(23)22-7-5-10-11(9-22)20-13(21-12(10)24-4)25-8-6-16(17,18)19;1-2/h5-9H2,1-4H3;1-2H3
InChIKeyRKZWEFRWCCTDTC-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane

tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane (PubChem CID 163223212) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
PubChem CID163223212
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
SMILESCC.COc1nc(OCCC(F)(F)F)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F3N3O4.C2H6/c1-15(2,3)26-14(23)22-7-5-10-11(9-22)20-13(21-12(10)24-4)25-8-6-16(17,18)19;1-2/h5-9H2,1-4H3;1-2H3
InChIKeyRKZWEFRWCCTDTC-UHFFFAOYSA-N
XLogP4.14
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
The IUPAC name of tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane (CID 163223212) is tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane is CC.COc1nc(OCCC(F)(F)F)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
The InChIKey is RKZWEFRWCCTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4.C2H6/c1-15(2,3)26-14(23)22-7-5-10-11(9-22)20-13(21-12(10)24-4)25-8-6-16(17,18)19;1-2/h5-9H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane has a molecular weight of 407.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane is sourced from PubChem (CID 163223212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).