1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid

C14H16N4O2 — CID 178170042

IUPAC1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
SMILESCN1CCN(c2ncnc3ccccc23)CC1C(=O)O
InChIInChI=1S/C14H16N4O2/c1-17-6-7-18(8-12(17)14(19)20)13-10-4-2-3-5-11(10)15-9-16-13/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyPYSOPHPDVOGZGK-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.83
Rot. Bonds2

About 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid

1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid (PubChem CID 178170042) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
PubChem CID178170042
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
SMILESCN1CCN(c2ncnc3ccccc23)CC1C(=O)O
InChIInChI=1S/C14H16N4O2/c1-17-6-7-18(8-12(17)14(19)20)13-10-4-2-3-5-11(10)15-9-16-13/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyPYSOPHPDVOGZGK-UHFFFAOYSA-N
XLogP0.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 94184844
4-(3-chloropiperidin-1-yl)quinazoline
CID 55184238
N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]ethanamine
CID 62593559
4-(3-chloro-4-methylpiperidin-1-yl)quinazoline
CID 102960852
4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazoline
CID 123289394
1-(1-quinazolin-4-ylpiperidin-3-yl)ethanol
CID 133397903
4-(azepan-1-yl)quinazoline
CID 5207391
4-quinazolin-4-ylthiomorpholine;urea
CID 171802297
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
piperidin-4-yl N-methyl-N-(1-quinazolin-4-ylpyrrolidin-3-yl)carbamate
CID 143957233
N-[(3R)-1-methyl-6-oxopiperidin-3-yl]-4-quinazolin-4-ylpiperazine-1-carboxamide
CID 126423287
(2,5-dimethyl-1,3-oxazol-4-yl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 70785001

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid (CID 178170042) is 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid is CN1CCN(c2ncnc3ccccc23)CC1C(=O)O.
What is the InChIKey of 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid?
The InChIKey is PYSOPHPDVOGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-6-7-18(8-12(17)14(19)20)13-10-4-2-3-5-11(10)15-9-16-13/h2-5,9,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid?
1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 178170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).