4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate

C12H9N3O4-2 — CID 6984805

IUPAC4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
SMILESC[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-6(11(16)17)15-10-8-3-2-7(12(18)19)4-9(8)13-5-14-10/h2-6H,1H3,(H,16,17)(H,18,19)(H,13,14,15)/p-2/t6-/m1/s1
InChIKeyORHYKUMFQMBSMA-ZCFIWIBFSA-L
MW259.22 g/mol
LogP-1.46
Rot. Bonds4

About 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate

4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate (PubChem CID 6984805) has the molecular formula C12H9N3O4-2 and a molecular weight of 259.22 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate.

Molecular Properties

Compound Name4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
PubChem CID6984805
Molecular FormulaC12H9N3O4-2
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
SMILESC[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-6(11(16)17)15-10-8-3-2-7(12(18)19)4-9(8)13-5-14-10/h2-6H,1H3,(H,16,17)(H,18,19)(H,13,14,15)/p-2/t6-/m1/s1
InChIKeyORHYKUMFQMBSMA-ZCFIWIBFSA-L
XLogP-1.46
TPSA118.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate
CID 6984808
4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate
CID 2061744
(2S)-2-[(6,7-dimethoxyquinazolin-4-yl)amino]propanoate
CID 7174370
2-[(7-chloroquinazolin-4-yl)amino]-N,N-dimethylpropanamide
CID 42961075
4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
CID 106230991
4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
CID 6984794
4-(pyridin-3-ylmethylamino)quinazoline-7-carboxylate
CID 6984765
2-[(6-methylquinazolin-4-yl)amino]propanoic acid;hydrochloride
CID 18558605

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate?
The IUPAC name of 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate (CID 6984805) is 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate.
What is the SMILES notation for 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate?
The canonical SMILES for 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate is C[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-].
What is the InChIKey of 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate?
The InChIKey is ORHYKUMFQMBSMA-ZCFIWIBFSA-L. The full InChI is InChI=1S/C12H11N3O4/c1-6(11(16)17)15-10-8-3-2-7(12(18)19)4-9(8)13-5-14-10/h2-6H,1H3,(H,16,17)(H,18,19)(H,13,14,15)/p-2/t6-/m1/s1.
What are the key properties of 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate?
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate has a molecular weight of 259.22 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate is sourced from PubChem (CID 6984805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).