8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

C18H22F3N7O — CID 138374302

IUPAC8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCC2C(=O)N=C(N3CCN(Cc4nccc(C(F)(F)F)n4)CC3)N=C21
InChIInChI=1S/C18H22F3N7O/c1-26-6-2-3-12-15(26)24-17(25-16(12)29)28-9-7-27(8-10-28)11-14-22-5-4-13(23-14)18(19,20)21/h4-5,12H,2-3,6-11H2,1H3
InChIKeyGMACTGIWHVMNSW-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.25
Rot. Bonds2

About 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 138374302) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
PubChem CID138374302
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCC2C(=O)N=C(N3CCN(Cc4nccc(C(F)(F)F)n4)CC3)N=C21
InChIInChI=1S/C18H22F3N7O/c1-26-6-2-3-12-15(26)24-17(25-16(12)29)28-9-7-27(8-10-28)11-14-22-5-4-13(23-14)18(19,20)21/h4-5,12H,2-3,6-11H2,1H3
InChIKeyGMACTGIWHVMNSW-UHFFFAOYSA-N
XLogP1.25
TPSA77.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (CID 138374302) is 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is CN1CCCC2C(=O)N=C(N3CCN(Cc4nccc(C(F)(F)F)n4)CC3)N=C21.
What is the InChIKey of 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GMACTGIWHVMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O/c1-26-6-2-3-12-15(26)24-17(25-16(12)29)28-9-7-27(8-10-28)11-14-22-5-4-13(23-14)18(19,20)21/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 409.42 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138374302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).