2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C11H13F3N4O2 — CID 140626494

IUPAC2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESC[C@H](Nc1ncc2c(n1)CN(C(=O)O)CC2)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c1-6(11(12,13)14)16-9-15-4-7-2-3-18(10(19)20)5-8(7)17-9/h4,6H,2-3,5H2,1H3,(H,19,20)(H,15,16,17)/t6-/m0/s1
InChIKeyJIXMGVKLBMKKNX-LURJTMIESA-N
MW290.25 g/mol
LogP1.88
Rot. Bonds2

About 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 140626494) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID140626494
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESC[C@H](Nc1ncc2c(n1)CN(C(=O)O)CC2)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c1-6(11(12,13)14)16-9-15-4-7-2-3-18(10(19)20)5-8(7)17-9/h4,6H,2-3,5H2,1H3,(H,19,20)(H,15,16,17)/t6-/m0/s1
InChIKeyJIXMGVKLBMKKNX-LURJTMIESA-N
XLogP1.88
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 140626494) is 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is C[C@H](Nc1ncc2c(n1)CN(C(=O)O)CC2)C(F)(F)F.
What is the InChIKey of 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is JIXMGVKLBMKKNX-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-6(11(12,13)14)16-9-15-4-7-2-3-18(10(19)20)5-8(7)17-9/h4,6H,2-3,5H2,1H3,(H,19,20)(H,15,16,17)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 290.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 140626494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).