5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C16H18F3N7 — CID 150159307

IUPAC5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCN(C)CCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N7/c1-26(2)7-3-6-21-14-13(16(17,18)19)10-23-15(25-14)24-12-5-4-11(8-20)22-9-12/h4-5,9-10H,3,6-7H2,1-2H3,(H2,21,23,24,25)
InChIKeyFGXNQAWMOOQBES-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.87
Rot. Bonds7

About 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150159307) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150159307
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Name5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCN(C)CCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N7/c1-26(2)7-3-6-21-14-13(16(17,18)19)10-23-15(25-14)24-12-5-4-11(8-20)22-9-12/h4-5,9-10H,3,6-7H2,1-2H3,(H2,21,23,24,25)
InChIKeyFGXNQAWMOOQBES-UHFFFAOYSA-N
XLogP2.87
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150159307) is 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CN(C)CCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is FGXNQAWMOOQBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c1-26(2)7-3-6-21-14-13(16(17,18)19)10-23-15(25-14)24-12-5-4-11(8-20)22-9-12/h4-5,9-10H,3,6-7H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 365.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150159307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).