ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate

C24H25ClFN5O3 — CID 58711826

IUPACethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3nc(N(C)C)c4cc(Cl)ccc4n3)c(F)c2)CC1
InChIInChI=1S/C24H25ClFN5O3/c1-4-34-24(33)31-11-9-30(10-12-31)23(32)15-5-7-17(19(26)13-15)21-27-20-8-6-16(25)14-18(20)22(28-21)29(2)3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyXUBAMCPYTNJIHZ-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.07
Rot. Bonds4

About ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate

ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate (PubChem CID 58711826) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
PubChem CID58711826
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Nameethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3nc(N(C)C)c4cc(Cl)ccc4n3)c(F)c2)CC1
InChIInChI=1S/C24H25ClFN5O3/c1-4-34-24(33)31-11-9-30(10-12-31)23(32)15-5-7-17(19(26)13-15)21-27-20-8-6-16(25)14-18(20)22(28-21)29(2)3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyXUBAMCPYTNJIHZ-UHFFFAOYSA-N
XLogP4.07
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate (CID 58711826) is ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(-c3nc(N(C)C)c4cc(Cl)ccc4n3)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
The InChIKey is XUBAMCPYTNJIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-4-34-24(33)31-11-9-30(10-12-31)23(32)15-5-7-17(19(26)13-15)21-27-20-8-6-16(25)14-18(20)22(28-21)29(2)3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate has a molecular weight of 485.95 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).