2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C21H21ClF3N5O3 — CID 135415504

IUPAC2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H21ClF3N5O3/c1-32-16-8-13-15(9-17(16)33-2)27-18(28-20(13)31)11-29-3-5-30(6-4-29)19-14(22)7-12(10-26-19)21(23,24)25/h7-10H,3-6,11H2,1-2H3,(H,27,28,31)
InChIKeyYOXCSKNXIYJYHM-UHFFFAOYSA-N
MW483.88 g/mol
LogP3.33
Rot. Bonds5

About 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135415504) has the molecular formula C21H21ClF3N5O3 and a molecular weight of 483.88 g/mol. Its IUPAC name is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135415504
Molecular FormulaC21H21ClF3N5O3
Molecular Weight483.88 g/mol
Exact Mass483.13
IUPAC Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H21ClF3N5O3/c1-32-16-8-13-15(9-17(16)33-2)27-18(28-20(13)31)11-29-3-5-30(6-4-29)19-14(22)7-12(10-26-19)21(23,24)25/h7-10H,3-6,11H2,1-2H3,(H,27,28,31)
InChIKeyYOXCSKNXIYJYHM-UHFFFAOYSA-N
XLogP3.33
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135415504) is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is YOXCSKNXIYJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3/c1-32-16-8-13-15(9-17(16)33-2)27-18(28-20(13)31)11-29-3-5-30(6-4-29)19-14(22)7-12(10-26-19)21(23,24)25/h7-10H,3-6,11H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 483.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135415504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).