6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate

C10H14ClN4O2- — CID 7013708

IUPAC6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
SMILESNc1nc(Cl)cc(NCCCCCC(=O)[O-])n1
InChIInChI=1S/C10H15ClN4O2/c11-7-6-8(15-10(12)14-7)13-5-3-1-2-4-9(16)17/h6H,1-5H2,(H,16,17)(H3,12,13,14,15)/p-1
InChIKeyTXZHGQJYIKXDQE-UHFFFAOYSA-M
MW257.70 g/mol
LogP0.43
Rot. Bonds7

About 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate

6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate (PubChem CID 7013708) has the molecular formula C10H14ClN4O2- and a molecular weight of 257.70 g/mol. Its IUPAC name is 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Name6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
PubChem CID7013708
Molecular FormulaC10H14ClN4O2-
Molecular Weight257.70 g/mol
Exact Mass257.08
IUPAC Name6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
SMILESNc1nc(Cl)cc(NCCCCCC(=O)[O-])n1
InChIInChI=1S/C10H15ClN4O2/c11-7-6-8(15-10(12)14-7)13-5-3-1-2-4-9(16)17/h6H,1-5H2,(H,16,17)(H3,12,13,14,15)/p-1
InChIKeyTXZHGQJYIKXDQE-UHFFFAOYSA-M
XLogP0.43
TPSA103.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
5-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]pentanamide
CID 106241607
5-[(2-amino-6-chloropyrimidin-4-yl)amino]pentan-2-ol
CID 107269286
6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
CID 79040692
5-[(2-amino-6-methylpyrimidin-4-yl)amino]pentanamide
CID 106241520
5-[(2-amino-6-chloropyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 103858567
5-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]pentanamide
CID 114162665
6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
CID 103669525
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-methylacetamide
CID 112725449
2-[3-[(2-amino-6-chloropyrimidin-4-yl)amino]propyl]cyclohexan-1-ol
CID 133384998
(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
CID 15747079
6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate
CID 2014663

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
The IUPAC name of 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate (CID 7013708) is 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate is Nc1nc(Cl)cc(NCCCCCC(=O)[O-])n1.
What is the InChIKey of 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
The InChIKey is TXZHGQJYIKXDQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15ClN4O2/c11-7-6-8(15-10(12)14-7)13-5-3-1-2-4-9(16)17/h6H,1-5H2,(H,16,17)(H3,12,13,14,15)/p-1.
What are the key properties of 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate has a molecular weight of 257.70 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 7013708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).