N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide

C14H13F3N4O2 — CID 122298010

IUPACN-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide
SMILESCOc1c(F)c(F)cc(C(=O)Nc2cnc(N(C)C)nc2)c1F
InChIInChI=1S/C14H13F3N4O2/c1-21(2)14-18-5-7(6-19-14)20-13(22)8-4-9(15)11(17)12(23-3)10(8)16/h4-6H,1-3H3,(H,20,22)
InChIKeyYVCMMSGDRVUHTB-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.22
Rot. Bonds4

About N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide

N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide (PubChem CID 122298010) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide
PubChem CID122298010
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC NameN-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide
SMILESCOc1c(F)c(F)cc(C(=O)Nc2cnc(N(C)C)nc2)c1F
InChIInChI=1S/C14H13F3N4O2/c1-21(2)14-18-5-7(6-19-14)20-13(22)8-4-9(15)11(17)12(23-3)10(8)16/h4-6H,1-3H3,(H,20,22)
InChIKeyYVCMMSGDRVUHTB-UHFFFAOYSA-N
XLogP2.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide (CID 122298010) is N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide is COc1c(F)c(F)cc(C(=O)Nc2cnc(N(C)C)nc2)c1F.
What is the InChIKey of N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide?
The InChIKey is YVCMMSGDRVUHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-21(2)14-18-5-7(6-19-14)20-13(22)8-4-9(15)11(17)12(23-3)10(8)16/h4-6H,1-3H3,(H,20,22).
What are the key properties of N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide?
N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide has a molecular weight of 326.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)pyrimidin-5-yl]-2,4,5-trifluoro-3-methoxybenzamide is sourced from PubChem (CID 122298010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).