4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine

C26H23N5O — CID 121005806

IUPAC4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1
InChIInChI=1S/C26H23N5O/c1-18-16-19-12-13-20(29-26-28-15-14-25(27-2)30-26)17-23(19)31(18)22-10-6-7-11-24(22)32-21-8-4-3-5-9-21/h3-17H,1-2H3,(H2,27,28,29,30)
InChIKeyVTOOSSZNUMLKNN-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.31
Rot. Bonds6

About 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine

4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine (PubChem CID 121005806) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine
PubChem CID121005806
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1
InChIInChI=1S/C26H23N5O/c1-18-16-19-12-13-20(29-26-28-15-14-25(27-2)30-26)17-23(19)31(18)22-10-6-7-11-24(22)32-21-8-4-3-5-9-21/h3-17H,1-2H3,(H2,27,28,29,30)
InChIKeyVTOOSSZNUMLKNN-UHFFFAOYSA-N
XLogP6.31
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine (CID 121005806) is 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine is CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1.
What is the InChIKey of 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine?
The InChIKey is VTOOSSZNUMLKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-18-16-19-12-13-20(29-26-28-15-14-25(27-2)30-26)17-23(19)31(18)22-10-6-7-11-24(22)32-21-8-4-3-5-9-21/h3-17H,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine?
4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine has a molecular weight of 421.50 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[2-methyl-1-(2-phenoxyphenyl)indol-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 121005806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).