2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid

C17H23N5O2 — CID 177180759

IUPAC2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid
SMILESNC(CCCCNc1nccc(NCc2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H23N5O2/c18-14(16(23)24)8-4-5-10-19-17-20-11-9-15(22-17)21-12-13-6-2-1-3-7-13/h1-3,6-7,9,11,14H,4-5,8,10,12,18H2,(H,23,24)(H2,19,20,21,22)
InChIKeyXAFXWNSNMTYUQA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.08
Rot. Bonds10

About 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid

2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid (PubChem CID 177180759) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid
PubChem CID177180759
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid
SMILESNC(CCCCNc1nccc(NCc2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H23N5O2/c18-14(16(23)24)8-4-5-10-19-17-20-11-9-15(22-17)21-12-13-6-2-1-3-7-13/h1-3,6-7,9,11,14H,4-5,8,10,12,18H2,(H,23,24)(H2,19,20,21,22)
InChIKeyXAFXWNSNMTYUQA-UHFFFAOYSA-N
XLogP2.08
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Quinazolin-4-ylamino)hexanoic acid
CID 2792414
(S)-2-amino-3-(4-(5-(cyclohexylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894403
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527714
(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
CID 44527778
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992045
(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-9-oxa-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
CID 118439961
5-[1-Phenyl-1-pyrimidin-2-yl-meth-(E)-ylideneaminooxy]-pentanoic acid
CID 10494367
6-[1-Phenyl-1-pyrimidin-4-yl-meth-(E)-ylideneaminooxy]-hexanoic acid
CID 10686658
2-[4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]acetic acid
CID 44453931
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527710
4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
CID 44602154
4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine
CID 112889446

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid (CID 177180759) is 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid is NC(CCCCNc1nccc(NCc2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid?
The InChIKey is XAFXWNSNMTYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c18-14(16(23)24)8-4-5-10-19-17-20-11-9-15(22-17)21-12-13-6-2-1-3-7-13/h1-3,6-7,9,11,14H,4-5,8,10,12,18H2,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid?
2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 177180759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).