2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid

C16H20N4O4 — CID 21004008

IUPAC2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid
SMILESCN(C)Cc1nc(NC(CCC(=O)O)C(=O)O)c2ccccc2n1
InChIInChI=1S/C16H20N4O4/c1-20(2)9-13-17-11-6-4-3-5-10(11)15(19-13)18-12(16(23)24)7-8-14(21)22/h3-6,12H,7-9H2,1-2H3,(H,21,22)(H,23,24)(H,17,18,19)
InChIKeyBILRPLYDXCPBDM-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.42
Rot. Bonds8

About 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid

2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid (PubChem CID 21004008) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid
PubChem CID21004008
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid
SMILESCN(C)Cc1nc(NC(CCC(=O)O)C(=O)O)c2ccccc2n1
InChIInChI=1S/C16H20N4O4/c1-20(2)9-13-17-11-6-4-3-5-10(11)15(19-13)18-12(16(23)24)7-8-14(21)22/h3-6,12H,7-9H2,1-2H3,(H,21,22)(H,23,24)(H,17,18,19)
InChIKeyBILRPLYDXCPBDM-UHFFFAOYSA-N
XLogP1.42
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid (CID 21004008) is 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid is CN(C)Cc1nc(NC(CCC(=O)O)C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid?
The InChIKey is BILRPLYDXCPBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-20(2)9-13-17-11-6-4-3-5-10(11)15(19-13)18-12(16(23)24)7-8-14(21)22/h3-6,12H,7-9H2,1-2H3,(H,21,22)(H,23,24)(H,17,18,19).
What are the key properties of 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid?
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid has a molecular weight of 332.36 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid is sourced from PubChem (CID 21004008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).