prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate

C27H33N5O2 — CID 69016016

IUPACprop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(c2ccc(-c3ccc4ncnc(NCCC(C)C)c4c3)cc2)CC1
InChIInChI=1S/C27H33N5O2/c1-4-17-34-27(33)32-15-13-31(14-16-32)23-8-5-21(6-9-23)22-7-10-25-24(18-22)26(30-19-29-25)28-12-11-20(2)3/h4-10,18-20H,1,11-17H2,2-3H3,(H,28,29,30)
InChIKeyMXBMFCCJFYQDBW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.20
Rot. Bonds8

About prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate

prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 69016016) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID69016016
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Nameprop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(c2ccc(-c3ccc4ncnc(NCCC(C)C)c4c3)cc2)CC1
InChIInChI=1S/C27H33N5O2/c1-4-17-34-27(33)32-15-13-31(14-16-32)23-8-5-21(6-9-23)22-7-10-25-24(18-22)26(30-19-29-25)28-12-11-20(2)3/h4-10,18-20H,1,11-17H2,2-3H3,(H,28,29,30)
InChIKeyMXBMFCCJFYQDBW-UHFFFAOYSA-N
XLogP5.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(methylamino)phenyl]-N-(3-methylbutyl)quinazolin-4-amine
CID 69016704
N-(3-methylbutyl)-6-(2-piperazin-1-yl-4-pyridinyl)quinazolin-4-amine
CID 69016844
6-(4-butylphenyl)-N-(3-methylbutyl)quinazolin-4-amine
CID 69015459
6-[3-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]-N-(3-methylbutyl)quinazolin-4-amine
CID 69016508
N-(3-methylbutyl)-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
CID 69015210
6-morpholin-4-yl-N-propylquinazolin-4-amine
CID 56942638
1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87021064
[4-(4-methoxyphenyl)piperazin-1-yl]-[2-(3-methylbutylamino)-4-pyridinyl]methanone
CID 109175248
1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate
CID 87657131
prop-2-enyl 4-(3-bromophenyl)piperazine-1-carboxylate
CID 170459088
6-fluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]quinazolin-4-amine
CID 78901405
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate (CID 69016016) is prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(c2ccc(-c3ccc4ncnc(NCCC(C)C)c4c3)cc2)CC1.
What is the InChIKey of prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is MXBMFCCJFYQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-4-17-34-27(33)32-15-13-31(14-16-32)23-8-5-21(6-9-23)22-7-10-25-24(18-22)26(30-19-29-25)28-12-11-20(2)3/h4-10,18-20H,1,11-17H2,2-3H3,(H,28,29,30).
What are the key properties of prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate?
prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69016016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).