butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate

C18H23BrClN5O2 — CID 172818514

IUPACbutyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc(NC)nc3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H23BrClN5O2/c1-3-4-9-27-18(26)25-7-5-24(6-8-25)16-12-10-14(20)13(19)11-15(12)22-17(21-2)23-16/h10-11H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyTXAKJLDCDLRDTI-UHFFFAOYSA-N
MW456.77 g/mol
LogP4.15
Rot. Bonds5

About butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate

butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 172818514) has the molecular formula C18H23BrClN5O2 and a molecular weight of 456.77 g/mol. Its IUPAC name is butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID172818514
Molecular FormulaC18H23BrClN5O2
Molecular Weight456.77 g/mol
Exact Mass455.07
IUPAC Namebutyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc(NC)nc3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H23BrClN5O2/c1-3-4-9-27-18(26)25-7-5-24(6-8-25)16-12-10-14(20)13(19)11-15(12)22-17(21-2)23-16/h10-11H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyTXAKJLDCDLRDTI-UHFFFAOYSA-N
XLogP4.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.77
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87861377
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
ethyl 4-(7-tert-butyl-2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 86633459
butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570281
butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
CID 175879467
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 134115334
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid
CID 25130746
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 89219457
3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
CID 58450142

Frequently Asked Questions

What is the IUPAC name of butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate (CID 172818514) is butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nc(NC)nc3cc(Br)c(Cl)cc23)CC1.
What is the InChIKey of butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is TXAKJLDCDLRDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClN5O2/c1-3-4-9-27-18(26)25-7-5-24(6-8-25)16-12-10-14(20)13(19)11-15(12)22-17(21-2)23-16/h10-11H,3-9H2,1-2H3,(H,21,22,23).
What are the key properties of butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate?
butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 456.77 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172818514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).