N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide

C21H16F3N3O3 — CID 155464763

IUPACN-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cnc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H16F3N3O3/c1-10-3-5-12-15(7-10)30-16-8-11(2)4-6-13(16)17(12)26-18(28)14-9-25-20(21(22,23)24)27-19(14)29/h3-9,17H,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyGHQJFPAODGNUHF-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.03
Rot. Bonds2

About N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide

N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 155464763) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
PubChem CID155464763
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC NameN-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cnc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H16F3N3O3/c1-10-3-5-12-15(7-10)30-16-8-11(2)4-6-13(16)17(12)26-18(28)14-9-25-20(21(22,23)24)27-19(14)29/h3-9,17H,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyGHQJFPAODGNUHF-UHFFFAOYSA-N
XLogP4.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide (CID 155464763) is N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide is Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cnc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is GHQJFPAODGNUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-10-3-5-12-15(7-10)30-16-8-11(2)4-6-13(16)17(12)26-18(28)14-9-25-20(21(22,23)24)27-19(14)29/h3-9,17H,1-2H3,(H,26,28)(H,25,27,29).
What are the key properties of N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 415.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155464763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).