2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid

C18H17ClN6O3 — CID 118559418

IUPAC2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2nccc(C(=O)O)n2)nc(N)n1
InChIInChI=1S/C18H17ClN6O3/c1-10-11(3-2-4-12(10)19)14-9-15(25-17(20)23-14)21-7-8-28-18-22-6-5-13(24-18)16(26)27/h2-6,9H,7-8H2,1H3,(H,26,27)(H3,20,21,23,25)
InChIKeyFJYDVBSQPULDHZ-UHFFFAOYSA-N
MW400.83 g/mol
LogP2.67
Rot. Bonds7

About 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid

2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid (PubChem CID 118559418) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
PubChem CID118559418
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC Name2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2nccc(C(=O)O)n2)nc(N)n1
InChIInChI=1S/C18H17ClN6O3/c1-10-11(3-2-4-12(10)19)14-9-15(25-17(20)23-14)21-7-8-28-18-22-6-5-13(24-18)16(26)27/h2-6,9H,7-8H2,1H3,(H,26,27)(H3,20,21,23,25)
InChIKeyFJYDVBSQPULDHZ-UHFFFAOYSA-N
XLogP2.67
TPSA136.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid (CID 118559418) is 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid is Cc1c(Cl)cccc1-c1cc(NCCOc2nccc(C(=O)O)n2)nc(N)n1.
What is the InChIKey of 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
The InChIKey is FJYDVBSQPULDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-10-11(3-2-4-12(10)19)14-9-15(25-17(20)23-14)21-7-8-28-18-22-6-5-13(24-18)16(26)27/h2-6,9H,7-8H2,1H3,(H,26,27)(H3,20,21,23,25).
What are the key properties of 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid has a molecular weight of 400.83 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118559418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).