4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid

C16H18N6O4 — CID 151977300

IUPAC4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)O)CC3)nc2c(C#N)c1OC
InChIInChI=1S/C16H18N6O4/c1-25-11-7-9-12(10(8-17)13(11)26-2)19-15(20-14(9)18)21-3-5-22(6-4-21)16(23)24/h7H,3-6H2,1-2H3,(H,23,24)(H2,18,19,20)
InChIKeyUBXXQABMWKBLIO-UHFFFAOYSA-N
MW358.36 g/mol
LogP0.90
Rot. Bonds3

About 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid

4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid (PubChem CID 151977300) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid
PubChem CID151977300
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)O)CC3)nc2c(C#N)c1OC
InChIInChI=1S/C16H18N6O4/c1-25-11-7-9-12(10(8-17)13(11)26-2)19-15(20-14(9)18)21-3-5-22(6-4-21)16(23)24/h7H,3-6H2,1-2H3,(H,23,24)(H2,18,19,20)
InChIKeyUBXXQABMWKBLIO-UHFFFAOYSA-N
XLogP0.90
TPSA137.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 134115334
bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate
CID 70479861
[4-(4-amino-7,8-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone
CID 12920030
4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid
CID 18444511
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
(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
CID 118047178
3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
CID 72709112
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
2-methylpropyl 4-(4-amino-7,8-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 12920024
4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
CID 138595716

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid (CID 151977300) is 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid is COc1cc2c(N)nc(N3CCN(C(=O)O)CC3)nc2c(C#N)c1OC.
What is the InChIKey of 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid?
The InChIKey is UBXXQABMWKBLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-25-11-7-9-12(10(8-17)13(11)26-2)19-15(20-14(9)18)21-3-5-22(6-4-21)16(23)24/h7H,3-6H2,1-2H3,(H,23,24)(H2,18,19,20).
What are the key properties of 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid?
4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-8-cyano-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 151977300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).