(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone

C27H19BrN6O3 — CID 162106642

IUPAC(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone
SMILESCOc1ccc(-c2ccc(C(=O)c3cncnc3)nc2)cc1.O=C(c1cncnc1)c1ccc(Br)cn1
InChIInChI=1S/C17H13N3O2.C10H6BrN3O/c1-22-15-5-2-12(3-6-15)13-4-7-16(20-10-13)17(21)14-8-18-11-19-9-14;11-8-1-2-9(14-5-8)10(15)7-3-12-6-13-4-7/h2-11H,1H3;1-6H
InChIKeyZFPDSCXNIZQJID-UHFFFAOYSA-N
MW555.39 g/mol
LogP4.64
Rot. Bonds6

About (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone

(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone (PubChem CID 162106642) has the molecular formula C27H19BrN6O3 and a molecular weight of 555.39 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone
PubChem CID162106642
Molecular FormulaC27H19BrN6O3
Molecular Weight555.39 g/mol
Exact Mass554.07
IUPAC Name(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone
SMILESCOc1ccc(-c2ccc(C(=O)c3cncnc3)nc2)cc1.O=C(c1cncnc1)c1ccc(Br)cn1
InChIInChI=1S/C17H13N3O2.C10H6BrN3O/c1-22-15-5-2-12(3-6-15)13-4-7-16(20-10-13)17(21)14-8-18-11-19-9-14;11-8-1-2-9(14-5-8)10(15)7-3-12-6-13-4-7/h2-11H,1H3;1-6H
InChIKeyZFPDSCXNIZQJID-UHFFFAOYSA-N
XLogP4.64
TPSA120.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

US10308615, Example 60
CID 134539211
(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
CID 71570957
Pyrimidin-5-yl(5-(4-(trifluoromethoxy)phenyl)-pyridin-2-yl)methanone
CID 118431548
2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 158234113
2,2-Dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 158909623
[5-(4-Methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol
CID 158921405
(2,4-Difluorophenyl)-pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 160365535
2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 161648543
5-bromo-2-iodopyridine;1-(5-bromo-2-pyridinyl)-2,2-dimethyl-1-pyrimidin-5-ylbutan-1-ol;(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide
CID 161923184
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CID 56764819
[3-[2-Amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110248834
(5-Bromo-3-pyridinyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 132463887

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone?
The IUPAC name of (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone (CID 162106642) is (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone is COc1ccc(-c2ccc(C(=O)c3cncnc3)nc2)cc1.O=C(c1cncnc1)c1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone?
The InChIKey is ZFPDSCXNIZQJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.C10H6BrN3O/c1-22-15-5-2-12(3-6-15)13-4-7-16(20-10-13)17(21)14-8-18-11-19-9-14;11-8-1-2-9(14-5-8)10(15)7-3-12-6-13-4-7/h2-11H,1H3;1-6H.
What are the key properties of (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone?
(5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone has a molecular weight of 555.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-pyrimidin-5-ylmethanone;[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 162106642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).