2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

C20H16F3N5O — CID 175569372

IUPAC2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1cccc2c(-c3nc(-c4c(N)cccc4N)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H16F3N5O/c1-29-15-7-2-4-10-11(8-26-18(10)15)17-12(20(21,22)23)9-27-19(28-17)16-13(24)5-3-6-14(16)25/h2-9,26H,24-25H2,1H3
InChIKeyNENWTUKHRMFRIN-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.48
Rot. Bonds3

About 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 175569372) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID175569372
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1cccc2c(-c3nc(-c4c(N)cccc4N)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H16F3N5O/c1-29-15-7-2-4-10-11(8-26-18(10)15)17-12(20(21,22)23)9-27-19(28-17)16-13(24)5-3-6-14(16)25/h2-9,26H,24-25H2,1H3
InChIKeyNENWTUKHRMFRIN-UHFFFAOYSA-N
XLogP4.48
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 175569372) is 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is COc1cccc2c(-c3nc(-c4c(N)cccc4N)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is NENWTUKHRMFRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-29-15-7-2-4-10-11(8-26-18(10)15)17-12(20(21,22)23)9-27-19(28-17)16-13(24)5-3-6-14(16)25/h2-9,26H,24-25H2,1H3.
What are the key properties of 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 399.38 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 175569372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).