4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one

C16H21F3N4O — CID 56864026

IUPAC4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one
SMILESCc1nc2c(c(N3CCCC3)n1)CCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C16H21F3N4O/c1-11-20-13-10-23(14(24)4-6-16(17,18)19)9-5-12(13)15(21-11)22-7-2-3-8-22/h2-10H2,1H3
InChIKeyDJHZDSVVRALJAE-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.61
Rot. Bonds3

About 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one

4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one (PubChem CID 56864026) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one
PubChem CID56864026
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one
SMILESCc1nc2c(c(N3CCCC3)n1)CCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C16H21F3N4O/c1-11-20-13-10-23(14(24)4-6-16(17,18)19)9-5-12(13)15(21-11)22-7-2-3-8-22/h2-10H2,1H3
InChIKeyDJHZDSVVRALJAE-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one (CID 56864026) is 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one is Cc1nc2c(c(N3CCCC3)n1)CCN(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one?
The InChIKey is DJHZDSVVRALJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-11-20-13-10-23(14(24)4-6-16(17,18)19)9-5-12(13)15(21-11)22-7-2-3-8-22/h2-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one?
4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one is sourced from PubChem (CID 56864026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).