2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

C20H16ClF3N4O — CID 162384981

IUPAC2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
SMILESC#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CCN(CC(F)(F)F)C3=O)C2
InChIInChI=1S/C20H16ClF3N4O/c1-2-11-5-13(21)6-12-7-14(8-15(11)12)26-19-25-9-16-17(27-19)3-4-28(18(16)29)10-20(22,23)24/h1,5-6,9,14H,3-4,7-8,10H2,(H,25,26,27)
InChIKeyVWTMQBFEKKQVQF-UHFFFAOYSA-N
MW420.82 g/mol
LogP3.25
Rot. Bonds3

About 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (PubChem CID 162384981) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
PubChem CID162384981
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
SMILESC#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CCN(CC(F)(F)F)C3=O)C2
InChIInChI=1S/C20H16ClF3N4O/c1-2-11-5-13(21)6-12-7-14(8-15(11)12)26-19-25-9-16-17(27-19)3-4-28(18(16)29)10-20(22,23)24/h1,5-6,9,14H,3-4,7-8,10H2,(H,25,26,27)
InChIKeyVWTMQBFEKKQVQF-UHFFFAOYSA-N
XLogP3.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (CID 162384981) is 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is C#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CCN(CC(F)(F)F)C3=O)C2.
What is the InChIKey of 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VWTMQBFEKKQVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-2-11-5-13(21)6-12-7-14(8-15(11)12)26-19-25-9-16-17(27-19)3-4-28(18(16)29)10-20(22,23)24/h1,5-6,9,14H,3-4,7-8,10H2,(H,25,26,27).
What are the key properties of 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one has a molecular weight of 420.82 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4-ethynyl-2,3-dihydro-1H-inden-2-yl)amino]-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 162384981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).