2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C21H21N5O6 — CID 135517463

IUPAC2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
InChIKeyUQFCLENKCDVITL-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.17
Rot. Bonds9

About 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135517463) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID135517463
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
InChIKeyUQFCLENKCDVITL-UHFFFAOYSA-N
XLogP1.17
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

Tetrahydrofolic acid
CID 135444742
Leucovorin
CID 135403648
Leucovorin Calcium
CID 135403647
Dihydrofolic Acid
CID 135398604
L-Methylfolate
CID 135398561
L-Folinic acid
CID 135398559
Calcium Folinate
CID 135430945
CB 3717
CID 135402053
Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A; vitamin E
CID 135665655
Levoleucovorin Calcium
CID 135500522
N5-methylfolate
CID 135483998
5,10-Methylene-5,6,7,8-tetrahydrofolic acid
CID 135400185

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 135517463) is 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Nc1nc2ccc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is UQFCLENKCDVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 439.43 g/mol, XLogP of 1.17, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135517463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).