ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate

C24H26FN5O3 — CID 59213206

IUPACethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3nc(N(C)C)c4ccccc4n3)c(F)c2)CC1
InChIInChI=1S/C24H26FN5O3/c1-4-33-24(32)30-13-11-29(12-14-30)23(31)16-9-10-17(19(25)15-16)21-26-20-8-6-5-7-18(20)22(27-21)28(2)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyTVBDVHFLVLHAKI-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.42
Rot. Bonds4

About ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate

ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate (PubChem CID 59213206) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
PubChem CID59213206
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Nameethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3nc(N(C)C)c4ccccc4n3)c(F)c2)CC1
InChIInChI=1S/C24H26FN5O3/c1-4-33-24(32)30-13-11-29(12-14-30)23(31)16-9-10-17(19(25)15-16)21-26-20-8-6-5-7-18(20)22(27-21)28(2)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyTVBDVHFLVLHAKI-UHFFFAOYSA-N
XLogP3.42
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate (CID 59213206) is ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(-c3nc(N(C)C)c4ccccc4n3)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
The InChIKey is TVBDVHFLVLHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-4-33-24(32)30-13-11-29(12-14-30)23(31)16-9-10-17(19(25)15-16)21-26-20-8-6-5-7-18(20)22(27-21)28(2)3/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59213206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).