ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate

C28H24Cl2N10O4 — CID 159429540

IUPACethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)ncnc1Cl.CCOC(=O)c1cnc(Nc2ccc3cn[nH]c3c2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C21H18N8O2.C7H6Cl2N2O2/c1-2-31-20(30)16-11-22-21(26-15-6-4-13-10-24-29-18(13)8-15)27-19(16)25-14-5-3-12-9-23-28-17(12)7-14;1-2-13-7(12)4-5(8)10-3-11-6(4)9/h3-11H,2H2,1H3,(H,23,28)(H,24,29)(H2,22,25,26,27);3H,2H2,1H3
InChIKeyLQUSFWHSLYWIHZ-UHFFFAOYSA-N
MW635.47 g/mol
LogP5.85
Rot. Bonds8

About ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate

ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate (PubChem CID 159429540) has the molecular formula C28H24Cl2N10O4 and a molecular weight of 635.47 g/mol. Its IUPAC name is ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate
PubChem CID159429540
Molecular FormulaC28H24Cl2N10O4
Molecular Weight635.47 g/mol
Exact Mass634.14
IUPAC Nameethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)ncnc1Cl.CCOC(=O)c1cnc(Nc2ccc3cn[nH]c3c2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C21H18N8O2.C7H6Cl2N2O2/c1-2-31-20(30)16-11-22-21(26-15-6-4-13-10-24-29-18(13)8-15)27-19(16)25-14-5-3-12-9-23-28-17(12)7-14;1-2-13-7(12)4-5(8)10-3-11-6(4)9/h3-11H,2H2,1H3,(H,23,28)(H,24,29)(H2,22,25,26,27);3H,2H2,1H3
InChIKeyLQUSFWHSLYWIHZ-UHFFFAOYSA-N
XLogP5.85
TPSA185.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.47
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate (CID 159429540) is ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate is CCOC(=O)c1c(Cl)ncnc1Cl.CCOC(=O)c1cnc(Nc2ccc3cn[nH]c3c2)nc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate?
The InChIKey is LQUSFWHSLYWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2.C7H6Cl2N2O2/c1-2-31-20(30)16-11-22-21(26-15-6-4-13-10-24-29-18(13)8-15)27-19(16)25-14-5-3-12-9-23-28-17(12)7-14;1-2-13-7(12)4-5(8)10-3-11-6(4)9/h3-11H,2H2,1H3,(H,23,28)(H,24,29)(H2,22,25,26,27);3H,2H2,1H3.
What are the key properties of ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate?
ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate has a molecular weight of 635.47 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 159429540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).