ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate

C21H18N8O2 — CID 22060714

IUPACethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc3cn[nH]c23)nc1Nc1cccc2cn[nH]c12
InChIInChI=1S/C21H18N8O2/c1-2-31-20(30)14-11-22-21(26-16-8-4-6-13-10-24-29-18(13)16)27-19(14)25-15-7-3-5-12-9-23-28-17(12)15/h3-11H,2H2,1H3,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeySSBMGLVAFSYTML-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate

ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate (PubChem CID 22060714) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate
PubChem CID22060714
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Nameethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc3cn[nH]c23)nc1Nc1cccc2cn[nH]c12
InChIInChI=1S/C21H18N8O2/c1-2-31-20(30)14-11-22-21(26-16-8-4-6-13-10-24-29-18(13)16)27-19(14)25-15-7-3-5-12-9-23-28-17(12)15/h3-11H,2H2,1H3,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeySSBMGLVAFSYTML-UHFFFAOYSA-N
XLogP3.89
TPSA133.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 90923584
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-(1H-indazol-7-ylamino)-2-oxoacetate
CID 110471105
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(2-methylanilino)pyrimidine-5-carboxylate
CID 3839472
N-(1H-indazol-7-yl)butanamide
CID 36575526
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
CID 67002554
ethyl 2-hydroxy-2-(1H-indazol-7-yl)acetate
CID 117313880
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
ethyl 4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylate
CID 171626579

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate (CID 22060714) is ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2cccc3cn[nH]c23)nc1Nc1cccc2cn[nH]c12.
What is the InChIKey of ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate?
The InChIKey is SSBMGLVAFSYTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-2-31-20(30)14-11-22-21(26-16-8-4-6-13-10-24-29-18(13)16)27-19(14)25-15-7-3-5-12-9-23-28-17(12)15/h3-11H,2H2,1H3,(H,23,28)(H,24,29)(H2,22,25,26,27).
What are the key properties of ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate?
ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22060714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).