4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

C13H18F3N3O3 — CID 138635934

IUPAC4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(C(C)C)nc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O.C2HF3O2/c1-7(2)10-13-9-6-12-5-4-8(9)11(14-10)15-3;3-2(4,5)1(6)7/h7,12H,4-6H2,1-3H3;(H,6,7)
InChIKeyIREZEMFZVXCBBW-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.89
Rot. Bonds2

About 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 138635934) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID138635934
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(C(C)C)nc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O.C2HF3O2/c1-7(2)10-13-9-6-12-5-4-8(9)11(14-10)15-3;3-2(4,5)1(6)7/h7,12H,4-6H2,1-3H3;(H,6,7)
InChIKeyIREZEMFZVXCBBW-UHFFFAOYSA-N
XLogP1.89
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 138635934) is 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is COc1nc(C(C)C)nc2c1CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is IREZEMFZVXCBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C2HF3O2/c1-7(2)10-13-9-6-12-5-4-8(9)11(14-10)15-3;3-2(4,5)1(6)7/h7,12H,4-6H2,1-3H3;(H,6,7).
What are the key properties of 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 321.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138635934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).