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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Related Compounds

N-(4-((4-(dimethylamino)quinazolin-2-yl)amino)cyclohexyl)-3,4-difluorobenzamide
CID 9934033
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
CID 2093195
N-benzyl-N,3-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 11222968
2-(4-Methyl-piperazin-1-yl)-quinoline-4-carboxylic acid dipropylamide
CID 11485023
2-(4-Methyl-piperazin-1-yl)-quinoline-4-carboxylic acid benzyl-methyl-amide
CID 11485632
2-(4-Benzoyl-piperazin-1-yl)-7-methyl-quinoline-3-carbonitrile
CID 24747107
4-(4-anilinoquinazolin-2-yl)-N,N-dimethylbenzamide
CID 3234748
4-fluoro-N-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]benzamide
CID 17956549
N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 25025909
N-[4-({[2-(Dimethylamino)-7-formylquinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 25026112
N-[4-[[[2-(dimethylamino)-7-ethylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25026518
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-2-fluoro-benzamide
CID 44390707

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).