5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C38H40BBrCl3N11O4 — CID 157350294

IUPAC5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESBrc1cncnc1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Nc1ccc(-c2cncnc2)cn1.O=C(CCl)Cc1ccc(-c2cncnc2)cn1.O=C(Cl)CCl
InChIInChI=1S/C12H10ClN3O.C11H17BN2O2.C9H8N4.C4H3BrN2.C2H2Cl2O/c13-4-12(17)3-11-2-1-9(7-16-11)10-5-14-8-15-6-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;10-9-2-1-7(5-13-9)8-3-11-6-12-4-8;5-4-1-6-3-7-2-4;3-1-2(4)5/h1-2,5-8H,3-4H2;5-7H,1-4H3,(H2,13,14);1-6H,(H2,10,13);1-3H;1H2
InChIKeyBHLIEGYARJJARD-UHFFFAOYSA-N
MW911.89 g/mol
LogP6.20
Rot. Bonds7

About 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 157350294) has the molecular formula C38H40BBrCl3N11O4 and a molecular weight of 911.89 g/mol. Its IUPAC name is 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID157350294
Molecular FormulaC38H40BBrCl3N11O4
Molecular Weight911.89 g/mol
Exact Mass909.16
IUPAC Name5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESBrc1cncnc1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Nc1ccc(-c2cncnc2)cn1.O=C(CCl)Cc1ccc(-c2cncnc2)cn1.O=C(Cl)CCl
InChIInChI=1S/C12H10ClN3O.C11H17BN2O2.C9H8N4.C4H3BrN2.C2H2Cl2O/c13-4-12(17)3-11-2-1-9(7-16-11)10-5-14-8-15-6-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;10-9-2-1-7(5-13-9)8-3-11-6-12-4-8;5-4-1-6-3-7-2-4;3-1-2(4)5/h1-2,5-8H,3-4H2;5-7H,1-4H3,(H2,13,14);1-6H,(H2,10,13);1-3H;1H2
InChIKeyBHLIEGYARJJARD-UHFFFAOYSA-N
XLogP6.20
TPSA220.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.89
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 157350294) is 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Brc1cncnc1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Nc1ccc(-c2cncnc2)cn1.O=C(CCl)Cc1ccc(-c2cncnc2)cn1.O=C(Cl)CCl.
What is the InChIKey of 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is BHLIEGYARJJARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O.C11H17BN2O2.C9H8N4.C4H3BrN2.C2H2Cl2O/c13-4-12(17)3-11-2-1-9(7-16-11)10-5-14-8-15-6-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;10-9-2-1-7(5-13-9)8-3-11-6-12-4-8;5-4-1-6-3-7-2-4;3-1-2(4)5/h1-2,5-8H,3-4H2;5-7H,1-4H3,(H2,13,14);1-6H,(H2,10,13);1-3H;1H2.
What are the key properties of 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 911.89 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 157350294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).