2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C16H22F3N5O — CID 171387430

IUPAC2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCC(C)c1nc2c(c(N3CCN(CC(F)(F)F)CC3)n1)CCNC2=O
InChIInChI=1S/C16H22F3N5O/c1-10(2)13-21-12-11(3-4-20-15(12)25)14(22-13)24-7-5-23(6-8-24)9-16(17,18)19/h10H,3-9H2,1-2H3,(H,20,25)
InChIKeyPOOYXLFLSJITSO-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.57
Rot. Bonds3

About 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171387430) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171387430
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Name2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCC(C)c1nc2c(c(N3CCN(CC(F)(F)F)CC3)n1)CCNC2=O
InChIInChI=1S/C16H22F3N5O/c1-10(2)13-21-12-11(3-4-20-15(12)25)14(22-13)24-7-5-23(6-8-24)9-16(17,18)19/h10H,3-9H2,1-2H3,(H,20,25)
InChIKeyPOOYXLFLSJITSO-UHFFFAOYSA-N
XLogP1.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171387430) is 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CC(C)c1nc2c(c(N3CCN(CC(F)(F)F)CC3)n1)CCNC2=O.
What is the InChIKey of 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is POOYXLFLSJITSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O/c1-10(2)13-21-12-11(3-4-20-15(12)25)14(22-13)24-7-5-23(6-8-24)9-16(17,18)19/h10H,3-9H2,1-2H3,(H,20,25).
What are the key properties of 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 357.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171387430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).