2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H17F3N6 — CID 10000911

IUPAC2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21
InChIInChI=1S/C20H17F3N6/c1-29-9-7-13-10-14(5-6-17(13)29)27-19-26-12-16(20(21,22)23)18(28-19)25-11-15-4-2-3-8-24-15/h2-10,12H,11H2,1H3,(H2,25,26,27,28)
InChIKeyWQNZGQPZKQQVSM-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.74
Rot. Bonds5

About 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 10000911) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID10000911
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21
InChIInChI=1S/C20H17F3N6/c1-29-9-7-13-10-14(5-6-17(13)29)27-19-26-12-16(20(21,22)23)18(28-19)25-11-15-4-2-3-8-24-15/h2-10,12H,11H2,1H3,(H2,25,26,27,28)
InChIKeyWQNZGQPZKQQVSM-UHFFFAOYSA-N
XLogP4.74
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 10000911) is 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21.
What is the InChIKey of 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WQNZGQPZKQQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6/c1-29-9-7-13-10-14(5-6-17(13)29)27-19-26-12-16(20(21,22)23)18(28-19)25-11-15-4-2-3-8-24-15/h2-10,12H,11H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 398.39 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylindol-5-yl)-4-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).