5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C16H17ClF3N5O2 — CID 58539057

IUPAC5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N(C)C)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H17ClF3N5O2/c1-21-13-9(16(18,19)20)7-22-15(24-13)23-11-6-12(27-4)8(5-10(11)17)14(26)25(2)3/h5-7H,1-4H3,(H2,21,22,23,24)
InChIKeyRYUMJZRWRQOTTP-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.64
Rot. Bonds5

About 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58539057) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58539057
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC Name5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N(C)C)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H17ClF3N5O2/c1-21-13-9(16(18,19)20)7-22-15(24-13)23-11-6-12(27-4)8(5-10(11)17)14(26)25(2)3/h5-7H,1-4H3,(H2,21,22,23,24)
InChIKeyRYUMJZRWRQOTTP-UHFFFAOYSA-N
XLogP3.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58539057) is 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CNc1nc(Nc2cc(OC)c(C(=O)N(C)C)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is RYUMJZRWRQOTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2/c1-21-13-9(16(18,19)20)7-22-15(24-13)23-11-6-12(27-4)8(5-10(11)17)14(26)25(2)3/h5-7H,1-4H3,(H2,21,22,23,24).
What are the key properties of 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 403.79 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N,N-dimethyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58539057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).