ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate

C32H32F3N5O5 — CID 15580789

IUPACethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2CCN1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C32H32F3N5O5/c1-4-45-30(43)26-20(2)19-25-27(21(26)3)29(42)40(24-8-6-5-7-23(24)32(33,34)35)31(44)39(25)18-15-37-13-16-38(17-14-37)28(41)22-9-11-36-12-10-22/h5-12,19H,4,13-18H2,1-3H3
InChIKeyHUKHMELPVRVRFT-UHFFFAOYSA-N
MW623.63 g/mol
LogP3.82
Rot. Bonds7

About ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate

ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate (PubChem CID 15580789) has the molecular formula C32H32F3N5O5 and a molecular weight of 623.63 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
PubChem CID15580789
Molecular FormulaC32H32F3N5O5
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC Nameethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2CCN1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C32H32F3N5O5/c1-4-45-30(43)26-20(2)19-25-27(21(26)3)29(42)40(24-8-6-5-7-23(24)32(33,34)35)31(44)39(25)18-15-37-13-16-38(17-14-37)28(41)22-9-11-36-12-10-22/h5-12,19H,4,13-18H2,1-3H3
InChIKeyHUKHMELPVRVRFT-UHFFFAOYSA-N
XLogP3.82
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate (CID 15580789) is ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2CCN1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
The InChIKey is HUKHMELPVRVRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O5/c1-4-45-30(43)26-20(2)19-25-27(21(26)3)29(42)40(24-8-6-5-7-23(24)32(33,34)35)31(44)39(25)18-15-37-13-16-38(17-14-37)28(41)22-9-11-36-12-10-22/h5-12,19H,4,13-18H2,1-3H3.
What are the key properties of ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate has a molecular weight of 623.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-2,4-dioxo-1-[2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate is sourced from PubChem (CID 15580789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).