5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine

C13H20BClN4O2 — CID 170806124

IUPAC5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
SMILESCC1(C)OB(C(=Cc2cnc(Cl)nc2N)CN)OC1(C)C
InChIInChI=1S/C13H20BClN4O2/c1-12(2)13(3,4)21-14(20-12)9(6-16)5-8-7-18-11(15)19-10(8)17/h5,7H,6,16H2,1-4H3,(H2,17,18,19)
InChIKeyKCWHPFMUTLYNLV-UHFFFAOYSA-N
MW310.59 g/mol
LogP1.69
Rot. Bonds3

About 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine (PubChem CID 170806124) has the molecular formula C13H20BClN4O2 and a molecular weight of 310.59 g/mol. Its IUPAC name is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
PubChem CID170806124
Molecular FormulaC13H20BClN4O2
Molecular Weight310.59 g/mol
Exact Mass310.14
IUPAC Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
SMILESCC1(C)OB(C(=Cc2cnc(Cl)nc2N)CN)OC1(C)C
InChIInChI=1S/C13H20BClN4O2/c1-12(2)13(3,4)21-14(20-12)9(6-16)5-8-7-18-11(15)19-10(8)17/h5,7H,6,16H2,1-4H3,(H2,17,18,19)
InChIKeyKCWHPFMUTLYNLV-UHFFFAOYSA-N
XLogP1.69
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.59
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine?
The IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine (CID 170806124) is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine.
What is the SMILES notation for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine?
The canonical SMILES for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine is CC1(C)OB(C(=Cc2cnc(Cl)nc2N)CN)OC1(C)C.
What is the InChIKey of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine?
The InChIKey is KCWHPFMUTLYNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BClN4O2/c1-12(2)13(3,4)21-14(20-12)9(6-16)5-8-7-18-11(15)19-10(8)17/h5,7H,6,16H2,1-4H3,(H2,17,18,19).
What are the key properties of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine?
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine has a molecular weight of 310.59 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine is sourced from PubChem (CID 170806124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).