4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

C12H14F3N3O2 — CID 138635957

IUPAC4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESC=C(C)c1ncnc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N3.C2HF3O2/c1-7(2)10-8-3-4-11-5-9(8)12-6-13-10;3-2(4,5)1(6)7/h6,11H,1,3-5H2,2H3;(H,6,7)
InChIKeyQVQYINDCMXVRGD-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.79
Rot. Bonds1

About 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 138635957) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID138635957
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESC=C(C)c1ncnc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N3.C2HF3O2/c1-7(2)10-8-3-4-11-5-9(8)12-6-13-10;3-2(4,5)1(6)7/h6,11H,1,3-5H2,2H3;(H,6,7)
InChIKeyQVQYINDCMXVRGD-UHFFFAOYSA-N
XLogP1.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 138635957) is 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is C=C(C)c1ncnc2c1CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is QVQYINDCMXVRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.C2HF3O2/c1-7(2)10-8-3-4-11-5-9(8)12-6-13-10;3-2(4,5)1(6)7/h6,11H,1,3-5H2,2H3;(H,6,7).
What are the key properties of 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 289.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138635957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).