2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol

C21H17ClF3N3O — CID 24929128

About 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol

2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol (PubChem CID 24929128) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol
• PubChem CID: 24929128
• Molecular Formula: C21H17ClF3N3O
• Molecular Weight: 419.83 g/mol
• Exact Mass: 419.10
• IUPAC Name: 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol
• SMILES: Oc1cccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ncc3C2)c1Cl
• InChI: InChI=1S/C21H17ClF3N3O/c22-19-14(2-1-3-18(19)29)11-28-9-8-17-15(12-28)10-26-20(27-17)13-4-6-16(7-5-13)21(23,24)25/h1-7,10,29H,8-9,11-12H2
• InChIKey: ZULHICBKJOUYEL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.83
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol?

The IUPAC name of 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol (CID 24929128) is 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol.

What is the SMILES notation for 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol?

The canonical SMILES for 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol is Oc1cccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ncc3C2)c1Cl.

What is the InChIKey of 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol?

The InChIKey is ZULHICBKJOUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c22-19-14(2-1-3-18(19)29)11-28-9-8-17-15(12-28)10-26-20(27-17)13-4-6-16(7-5-13)21(23,24)25/h1-7,10,29H,8-9,11-12H2.

What are the key properties of 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol?

2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol has a molecular weight of 419.83 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol is sourced from PubChem (CID 24929128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).