6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

C23H29Cl3FN5O5 — CID 73425585

IUPAC6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESCCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl.Nc1nc(C2CC2)nc(C(=O)O)c1Cl
InChIInChI=1S/C15H21Cl2FN2O3.C8H8ClN3O2/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15;9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h9H,3-8H2,1-2H3,(H2,19,20);3H,1-2H2,(H,13,14)(H2,10,11,12)
InChIKeyUDTYCHPVVDLETE-UHFFFAOYSA-N
MW580.87 g/mol
LogP5.68
Rot. Bonds11

About 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 73425585) has the molecular formula C23H29Cl3FN5O5 and a molecular weight of 580.87 g/mol. Its IUPAC name is 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
PubChem CID73425585
Molecular FormulaC23H29Cl3FN5O5
Molecular Weight580.87 g/mol
Exact Mass579.12
IUPAC Name6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESCCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl.Nc1nc(C2CC2)nc(C(=O)O)c1Cl
InChIInChI=1S/C15H21Cl2FN2O3.C8H8ClN3O2/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15;9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h9H,3-8H2,1-2H3,(H2,19,20);3H,1-2H2,(H,13,14)(H2,10,11,12)
InChIKeyUDTYCHPVVDLETE-UHFFFAOYSA-N
XLogP5.68
TPSA163.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.87
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 67419734
(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082661
2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91693507
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
(propan-2-ylideneamino) 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 146293243
(6-amino-5-chloro-2-cyclopropylpyrimidin-4-yl) acetate
CID 174617589
undecyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91714814
octan-2-yl 2-(cyclopentylamino)acetate
CID 61303088
3-octan-2-yloxypyrazine-2-carboxylic acid
CID 55107810
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The IUPAC name of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 73425585) is 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The canonical SMILES for 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl.Nc1nc(C2CC2)nc(C(=O)O)c1Cl.
What is the InChIKey of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The InChIKey is UDTYCHPVVDLETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FN2O3.C8H8ClN3O2/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15;9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h9H,3-8H2,1-2H3,(H2,19,20);3H,1-2H2,(H,13,14)(H2,10,11,12).
What are the key properties of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 580.87 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 73425585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).