5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine

C15H22BF3N4O2 — CID 170815080

IUPAC5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCC(=Cc1cnc(N)nc1C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BF3N4O2/c1-13(2)14(3,4)25-16(24-13)10(8-21-5)6-9-7-22-12(20)23-11(9)15(17,18)19/h6-7,21H,8H2,1-5H3,(H2,20,22,23)
InChIKeyVHQHPELYDCZNAP-UHFFFAOYSA-N
MW358.17 g/mol
LogP2.31
Rot. Bonds4

About 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170815080) has the molecular formula C15H22BF3N4O2 and a molecular weight of 358.17 g/mol. Its IUPAC name is 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170815080
Molecular FormulaC15H22BF3N4O2
Molecular Weight358.17 g/mol
Exact Mass358.18
IUPAC Name5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCC(=Cc1cnc(N)nc1C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BF3N4O2/c1-13(2)14(3,4)25-16(24-13)10(8-21-5)6-9-7-22-12(20)23-11(9)15(17,18)19/h6-7,21H,8H2,1-5H3,(H2,20,22,23)
InChIKeyVHQHPELYDCZNAP-UHFFFAOYSA-N
XLogP2.31
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine
CID 170815028
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815047
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814934
2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzaldehyde
CID 170815219
2-methyl-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814206
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
tert-butyl N-[3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810141
2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814535
2-methoxy-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-amine
CID 170814465
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170814559

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 170815080) is 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine is CNCC(=Cc1cnc(N)nc1C(F)(F)F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VHQHPELYDCZNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BF3N4O2/c1-13(2)14(3,4)25-16(24-13)10(8-21-5)6-9-7-22-12(20)23-11(9)15(17,18)19/h6-7,21H,8H2,1-5H3,(H2,20,22,23).
What are the key properties of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 358.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170815080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).