2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine

C21H18N6 — CID 25103278

IUPAC2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(Nc4cccc5[nH]ccc45)n3)ccc2[nH]1
InChIInChI=1S/C21H18N6/c1-13-11-14-12-15(5-6-17(14)24-13)25-20-8-10-23-21(27-20)26-19-4-2-3-18-16(19)7-9-22-18/h2-12,22,24H,1H3,(H2,23,25,26,27)
InChIKeyKTSXVFWOFJGFRG-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.23
Rot. Bonds4

About 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine

2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine (PubChem CID 25103278) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
PubChem CID25103278
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(Nc4cccc5[nH]ccc45)n3)ccc2[nH]1
InChIInChI=1S/C21H18N6/c1-13-11-14-12-15(5-6-17(14)24-13)25-20-8-10-23-21(27-20)26-19-4-2-3-18-16(19)7-9-22-18/h2-12,22,24H,1H3,(H2,23,25,26,27)
InChIKeyKTSXVFWOFJGFRG-UHFFFAOYSA-N
XLogP5.23
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine (CID 25103278) is 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine is Cc1cc2cc(Nc3ccnc(Nc4cccc5[nH]ccc45)n3)ccc2[nH]1.
What is the InChIKey of 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is KTSXVFWOFJGFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-13-11-14-12-15(5-6-17(14)24-13)25-20-8-10-23-21(27-20)26-19-4-2-3-18-16(19)7-9-22-18/h2-12,22,24H,1H3,(H2,23,25,26,27).
What are the key properties of 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine?
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 354.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25103278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).