tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate

C20H28BrN5O2 — CID 174240534

IUPACtert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
SMILESCC(CN1CCN(C(=O)OC(C)(C)C)CC1)Nc1ncnc2c(Br)cccc12
InChIInChI=1S/C20H28BrN5O2/c1-14(24-18-15-6-5-7-16(21)17(15)22-13-23-18)12-25-8-10-26(11-9-25)19(27)28-20(2,3)4/h5-7,13-14H,8-12H2,1-4H3,(H,22,23,24)
InChIKeyXPAKATRWLLQMHR-UHFFFAOYSA-N
MW450.38 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate (PubChem CID 174240534) has the molecular formula C20H28BrN5O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
PubChem CID174240534
Molecular FormulaC20H28BrN5O2
Molecular Weight450.38 g/mol
Exact Mass449.14
IUPAC Nametert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
SMILESCC(CN1CCN(C(=O)OC(C)(C)C)CC1)Nc1ncnc2c(Br)cccc12
InChIInChI=1S/C20H28BrN5O2/c1-14(24-18-15-6-5-7-16(21)17(15)22-13-23-18)12-25-8-10-26(11-9-25)19(27)28-20(2,3)4/h5-7,13-14H,8-12H2,1-4H3,(H,22,23,24)
InChIKeyXPAKATRWLLQMHR-UHFFFAOYSA-N
XLogP3.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
CID 170352873
tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
CID 164579629
8-(2-fluoropropan-2-yl)-N-[(2S)-1-[4-(methoxymethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 156752476
N-(1-piperazin-1-ylpropan-2-yl)-8-pyrrolidin-1-ylquinazolin-4-amine
CID 174240638
tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate
CID 158047005
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate
CID 142425575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate (CID 174240534) is tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate is CC(CN1CCN(C(=O)OC(C)(C)C)CC1)Nc1ncnc2c(Br)cccc12.
What is the InChIKey of tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is XPAKATRWLLQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O2/c1-14(24-18-15-6-5-7-16(21)17(15)22-13-23-18)12-25-8-10-26(11-9-25)19(27)28-20(2,3)4/h5-7,13-14H,8-12H2,1-4H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 450.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 174240534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).