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

C13H16F3N3O3 — CID 138636045

IUPAC2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(C2CC2)nc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O.C2HF3O2/c1-15-11-8-4-5-12-6-9(8)13-10(14-11)7-2-3-7;3-2(4,5)1(6)7/h7,12H,2-6H2,1H3;(H,6,7)
InChIKeyOXNFKKOJMNTACY-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.64
Rot. Bonds2

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

2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 138636045) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID138636045
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(C2CC2)nc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O.C2HF3O2/c1-15-11-8-4-5-12-6-9(8)13-10(14-11)7-2-3-7;3-2(4,5)1(6)7/h7,12H,2-6H2,1H3;(H,6,7)
InChIKeyOXNFKKOJMNTACY-UHFFFAOYSA-N
XLogP1.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 138636045) is 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is COc1nc(C2CC2)nc2c1CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is OXNFKKOJMNTACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O.C2HF3O2/c1-15-11-8-4-5-12-6-9(8)13-10(14-11)7-2-3-7;3-2(4,5)1(6)7/h7,12H,2-6H2,1H3;(H,6,7).
What are the key properties of 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 319.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138636045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).