butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate

C20H29N5O5 — CID 134115334

IUPACbutyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(OC)c3n2)CC1
InChIInChI=1S/C20H29N5O5/c1-5-6-11-30-20(26)25-9-7-24(8-10-25)19-22-15-13(18(21)23-19)12-14(27-2)16(28-3)17(15)29-4/h12H,5-11H2,1-4H3,(H2,21,22,23)
InChIKeyCWHWIXJUJHAKCM-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.30
Rot. Bonds7

About butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate

butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate (PubChem CID 134115334) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
PubChem CID134115334
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Namebutyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(OC)c3n2)CC1
InChIInChI=1S/C20H29N5O5/c1-5-6-11-30-20(26)25-9-7-24(8-10-25)19-22-15-13(18(21)23-19)12-14(27-2)16(28-3)17(15)29-4/h12H,5-11H2,1-4H3,(H2,21,22,23)
InChIKeyCWHWIXJUJHAKCM-UHFFFAOYSA-N
XLogP2.30
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazin-1-yl]-cyclohepta[d]imidazol-2-ylmethanone
CID 70580702
2-methylpropyl 4-(4-amino-7,8-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 12920024
bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate
CID 70479861
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
(2-hydroxy-2-methylpropyl) 4-(4-amino-7,8-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 12920026
4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid
CID 151977300
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046391
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 118046158
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
CID 22442243
butyl aziridine-1-carboxylate
CID 12641

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate (CID 134115334) is butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(OC)c3n2)CC1.
What is the InChIKey of butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate?
The InChIKey is CWHWIXJUJHAKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-5-6-11-30-20(26)25-9-7-24(8-10-25)19-22-15-13(18(21)23-19)12-14(27-2)16(28-3)17(15)29-4/h12H,5-11H2,1-4H3,(H2,21,22,23).
What are the key properties of butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate?
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 134115334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).