2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C21H17F3N6 — CID 25062144

IUPAC2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIInChI=1S/C21H17F3N6/c22-21(23,24)19-6-5-14(10-26-19)11-27-20-16-12-30(8-7-17(16)28-13-29-20)18-4-2-1-3-15(18)9-25/h1-6,10,13H,7-8,11-12H2,(H,27,28,29)
InChIKeyQIIBVCTYHAWSQM-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25062144) has the molecular formula C21H17F3N6 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25062144
Molecular FormulaC21H17F3N6
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIInChI=1S/C21H17F3N6/c22-21(23,24)19-6-5-14(10-26-19)11-27-20-16-12-30(8-7-17(16)28-13-29-20)18-4-2-1-3-15(18)9-25/h1-6,10,13H,7-8,11-12H2,(H,27,28,29)
InChIKeyQIIBVCTYHAWSQM-UHFFFAOYSA-N
XLogP3.94
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25062144) is 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is N#Cc1ccccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1.
What is the InChIKey of 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is QIIBVCTYHAWSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6/c22-21(23,24)19-6-5-14(10-26-19)11-27-20-16-12-30(8-7-17(16)28-13-29-20)18-4-2-1-3-15(18)9-25/h1-6,10,13H,7-8,11-12H2,(H,27,28,29).
What are the key properties of 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 410.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25062144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).