1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H22F6N4O3 — CID 59415226

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(CC1CC1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C22H22F6N4O3/c23-21(24,25)18(22(26,27)28)35-20(34)31-9-8-14-15(11-31)30-19(29)32(17(14)33)16(10-12-6-7-12)13-4-2-1-3-5-13/h1-5,12,16,18H,6-11H2,(H2,29,30)
InChIKeyVZXBPISRFZJXSV-UHFFFAOYSA-N
MW504.43 g/mol
LogP4.20
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415226) has the molecular formula C22H22F6N4O3 and a molecular weight of 504.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415226
Molecular FormulaC22H22F6N4O3
Molecular Weight504.43 g/mol
Exact Mass504.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(CC1CC1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C22H22F6N4O3/c23-21(24,25)18(22(26,27)28)35-20(34)31-9-8-14-15(11-31)30-19(29)32(17(14)33)16(10-12-6-7-12)13-4-2-1-3-5-13/h1-5,12,16,18H,6-11H2,(H2,29,30)
InChIKeyVZXBPISRFZJXSV-UHFFFAOYSA-N
XLogP4.20
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415226) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(CC1CC1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is VZXBPISRFZJXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O3/c23-21(24,25)18(22(26,27)28)35-20(34)31-9-8-14-15(11-31)30-19(29)32(17(14)33)16(10-12-6-7-12)13-4-2-1-3-5-13/h1-5,12,16,18H,6-11H2,(H2,29,30).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 504.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).