6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine

C29H26N6 — CID 67470649

IUPAC6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3[nH]ccc3c2)nc(Cc2ccccc2)c1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C29H26N6/c30-28-24(16-20-6-8-25-22(14-20)10-12-31-25)27(17-19-4-2-1-3-5-19)34-29(35-28)33-18-21-7-9-26-23(15-21)11-13-32-26/h1-15,31-32H,16-18H2,(H3,30,33,34,35)
InChIKeyRJSLBUNRTJBFBP-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.82
Rot. Bonds7

About 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine

6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 67470649) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
PubChem CID67470649
Molecular FormulaC29H26N6
Molecular Weight458.57 g/mol
Exact Mass458.22
IUPAC Name6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3[nH]ccc3c2)nc(Cc2ccccc2)c1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C29H26N6/c30-28-24(16-20-6-8-25-22(14-20)10-12-31-25)27(17-19-4-2-1-3-5-19)34-29(35-28)33-18-21-7-9-26-23(15-21)11-13-32-26/h1-15,31-32H,16-18H2,(H3,30,33,34,35)
InChIKeyRJSLBUNRTJBFBP-UHFFFAOYSA-N
XLogP5.82
TPSA95.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine (CID 67470649) is 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine is Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Cc2ccccc2)c1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is RJSLBUNRTJBFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6/c30-28-24(16-20-6-8-25-22(14-20)10-12-31-25)27(17-19-4-2-1-3-5-19)34-29(35-28)33-18-21-7-9-26-23(15-21)11-13-32-26/h1-15,31-32H,16-18H2,(H3,30,33,34,35).
What are the key properties of 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine?
6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 458.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-N,5-bis(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67470649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).