5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine

C17H12BrClN6 — CID 59757813

IUPAC5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine
SMILESClc1ccccc1Nc1ncc(Br)c(Nc2n[nH]c3ccccc23)n1
InChIInChI=1S/C17H12BrClN6/c18-11-9-20-17(21-14-8-4-2-6-12(14)19)23-16(11)22-15-10-5-1-3-7-13(10)24-25-15/h1-9H,(H3,20,21,22,23,24,25)
InChIKeyBUFAGNSLHUASFH-UHFFFAOYSA-N
MW415.68 g/mol
LogP5.26
Rot. Bonds4

About 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine

5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 59757813) has the molecular formula C17H12BrClN6 and a molecular weight of 415.68 g/mol. Its IUPAC name is 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine
PubChem CID59757813
Molecular FormulaC17H12BrClN6
Molecular Weight415.68 g/mol
Exact Mass414.00
IUPAC Name5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine
SMILESClc1ccccc1Nc1ncc(Br)c(Nc2n[nH]c3ccccc23)n1
InChIInChI=1S/C17H12BrClN6/c18-11-9-20-17(21-14-8-4-2-6-12(14)19)23-16(11)22-15-10-5-1-3-7-13(10)24-25-15/h1-9H,(H3,20,21,22,23,24,25)
InChIKeyBUFAGNSLHUASFH-UHFFFAOYSA-N
XLogP5.26
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.68
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine (CID 59757813) is 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine is Clc1ccccc1Nc1ncc(Br)c(Nc2n[nH]c3ccccc23)n1.
What is the InChIKey of 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is BUFAGNSLHUASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN6/c18-11-9-20-17(21-14-8-4-2-6-12(14)19)23-16(11)22-15-10-5-1-3-7-13(10)24-25-15/h1-9H,(H3,20,21,22,23,24,25).
What are the key properties of 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 415.68 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).