2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid

C19H26N4O2 — CID 21004111

IUPAC2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
SMILESCCCCC(Nc1nc(CN2CCCC2)nc2ccccc12)C(=O)O
InChIInChI=1S/C19H26N4O2/c1-2-3-9-16(19(24)25)21-18-14-8-4-5-10-15(14)20-17(22-18)13-23-11-6-7-12-23/h4-5,8,10,16H,2-3,6-7,9,11-13H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyKXKDBINUJSTPJE-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.28
Rot. Bonds8

About 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid

2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid (PubChem CID 21004111) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
PubChem CID21004111
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
SMILESCCCCC(Nc1nc(CN2CCCC2)nc2ccccc12)C(=O)O
InChIInChI=1S/C19H26N4O2/c1-2-3-9-16(19(24)25)21-18-14-8-4-5-10-15(14)20-17(22-18)13-23-11-6-7-12-23/h4-5,8,10,16H,2-3,6-7,9,11-13H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyKXKDBINUJSTPJE-UHFFFAOYSA-N
XLogP3.28
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21004110
4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid
CID 21004122
(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate
CID 2061825
2-[(2-chloroquinazolin-4-yl)amino]pentanoic acid
CID 22693080
2-[(4-methylphthalazin-1-yl)amino]hexanoic acid
CID 43517093
2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid
CID 21004008
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
CID 15984851
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid?
The IUPAC name of 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid (CID 21004111) is 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid is CCCCC(Nc1nc(CN2CCCC2)nc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid?
The InChIKey is KXKDBINUJSTPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-2-3-9-16(19(24)25)21-18-14-8-4-5-10-15(14)20-17(22-18)13-23-11-6-7-12-23/h4-5,8,10,16H,2-3,6-7,9,11-13H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid?
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid has a molecular weight of 342.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 21004111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).